Daily Papers

We introduce VANI, a very lightweight multi-lingual accent controllable speech synthesis system. Our model builds upon disentanglement strategies proposed in RADMMM and supports explicit control of accent, language, speaker and fine-grained F_0 and energy features for speech synthesis. We utilize the Indic languages dataset, released for LIMMITS 2023 as part of ICASSP Signal Processing Grand Challenge, to synthesize speech in 3 different languages. Our model supports transferring the language of a speaker while retaining their voice and the native accent of the target language. We utilize the large-parameter RADMMM model for Track 1 and lightweight VANI model for Track 2 and 3 of the competition.

Expressive voice conversion aims to transfer both speaker identity and expressive attributes from a target speech to a given source speech. In this work, we improve over a self-supervised, non-autoregressive framework with a conditional variational autoencoder, focusing on reducing source timbre leakage and improving linguistic-acoustic disentanglement for better style transfer. To minimize style leakage, we use multilingual discrete speech units for content representation and reinforce embeddings with augmentation-based similarity loss and mix-style layer normalization. To enhance expressivity transfer, we incorporate local F0 information via cross-attention and extract style embeddings enriched with global pitch and energy features. Experiments show our model outperforms baselines in emotion and speaker similarity, demonstrating superior style adaptation and reduced source style leakage.

We work to create a multilingual speech synthesis system which can generate speech with the proper accent while retaining the characteristics of an individual voice. This is challenging to do because it is expensive to obtain bilingual training data in multiple languages, and the lack of such data results in strong correlations that entangle speaker, language, and accent, resulting in poor transfer capabilities. To overcome this, we present a multilingual, multiaccented, multispeaker speech synthesis model based on RADTTS with explicit control over accent, language, speaker and fine-grained F_0 and energy features. Our proposed model does not rely on bilingual training data. We demonstrate an ability to control synthesized accent for any speaker in an open-source dataset comprising of 7 accents. Human subjective evaluation demonstrates that our model can better retain a speaker's voice and accent quality than controlled baselines while synthesizing fluent speech in all target languages and accents in our dataset.

Red supergiants may lose significant mass through steady winds and episodic eruptions in the final 100-1000 years before the core collapses, shaping their circumstellar environment. Interaction between supernova (SN) ejecta and distant circumstellar material (CSM) can generate shocks, which can energize the ejecta and serve as a key power source during the nebular phase of the SN. In the present work, we investigate the nebular spectrum of SN 2023ixf, observed one year post-explosion (at +363 d) with the recently commissioned WEAVE instrument on the 4.2m William Herschel Telescope. This marks the first supernova spectrum captured with WEAVE. In this spectrum, Halpha exhibits a peculiar evolution, flanked by blueward and redward broad components centred at simpm 5650,km,s^{-1} from the rest velocity of Halpha, which are seen for only a few SNe to date. These features indicate energy deposition from shocks generated by the interaction of ejecta with a CSM expelled nearly 350 - 640 years pre-explosion. Comparisons of the +363 d spectrum with model spectra from the literature, that include varying shock powers, suggest a shock power of at least sim 5 times 10 ^{40},erg,s^{-1} at this epoch. Additionally, analysis of the [O I] doublet, along with other prominent emission lines, provides evidence for clumpiness, dust formation, and asymmetry within the ejecta and/or the surrounding CSM. These emission lines also helped to constrain the oxygen mass (approx0.19^{scriptscriptstyle +0.08}_{scriptscriptstyle -0.04} M_odot), He-core mass (<3 M_odot) and the zero-age main sequence mass (lesssim 12 M_odot) of the progenitor of SN 2023ixf. The comparison with other Type II SNe highlights SN 2023ixf's unique shock interaction signatures and evidence of dust formation, setting it apart in terms of evolution and dynamics.

Lattices are architected metamaterials whose properties strongly depend on their geometrical design. The analogy between lattices and graphs enables the use of graph neural networks (GNNs) as a faster surrogate model compared to traditional methods such as finite element modelling. In this work, we generate a big dataset of structure-property relationships for strut-based lattices. The dataset is made available to the community which can fuel the development of methods anchored in physical principles for the fitting of fourth-order tensors. In addition, we present a higher-order GNN model trained on this dataset. The key features of the model are (i) SE(3) equivariance, and (ii) consistency with the thermodynamic law of conservation of energy. We compare the model to non-equivariant models based on a number of error metrics and demonstrate its benefits in terms of predictive performance and reduced training requirements. Finally, we demonstrate an example application of the model to an architected material design task. The methods which we developed are applicable to fourth-order tensors beyond elasticity such as piezo-optical tensor etc.

Recent advances in end-to-end autonomous driving leverage multi-view images to construct BEV representations for motion planning. In motion planning, autonomous vehicles need considering both hard constraints imposed by geometrically occupied obstacles (e.g., vehicles, pedestrians) and soft, rule-based semantics with no explicit geometry (e.g., lane boundaries, traffic priors). However, existing end-to-end frameworks typically rely on BEV features learned in an implicit manner, lacking explicit modeling of risk and guidance priors for safe and interpretable planning. To address this, we propose FlowDrive, a novel framework that introduces physically interpretable energy-based flow fields-including risk potential and lane attraction fields-to encode semantic priors and safety cues into the BEV space. These flow-aware features enable adaptive refinement of anchor trajectories and serve as interpretable guidance for trajectory generation. Moreover, FlowDrive decouples motion intent prediction from trajectory denoising via a conditional diffusion planner with feature-level gating, alleviating task interference and enhancing multimodal diversity. Experiments on the NAVSIM v2 benchmark demonstrate that FlowDrive achieves state-of-the-art performance with an EPDMS of 86.3, surpassing prior baselines in both safety and planning quality. The project is available at https://astrixdrive.github.io/FlowDrive.github.io/.

The intrabinary shocks (IBS) of spider pulsars emit non-thermal synchrotron X-rays from accelerated electrons and positrons in the shocked pulsar wind, likely energized by magnetic reconnection. In redback spider pulsars, the IBS typically wraps around the sub-stellar companion, leading to a near-normal IBS shock with relatively bright X-ray emission. The characteristic energies of radiating particles and the magnetic fields in the IBS suggest spectral features in the hard X-ray band. Here we perform joint soft-hard X-ray analyses of three redback pulsars, J1723-2837, J2215+5135, and J2339-0533, including new J2215 NuSTAR data. We identify a significant cooling break in J1723-2837 and a marginal break in J2215+5135, while placing constraints on the break energy in J2339-0533. Interpreting these as synchrotron cooling features allows us to estimate the IBS magnetic field B_{rm IBS} sim 40-100 G and place lower bounds on the maximum radiating electron energy. Our results constrain the magnetization of the pulsar wind as well as pair-production in millisecond pulsar magnetospheres.

As DenseNet conserves intermediate features with diverse receptive fields by aggregating them with dense connection, it shows good performance on the object detection task. Although feature reuse enables DenseNet to produce strong features with a small number of model parameters and FLOPs, the detector with DenseNet backbone shows rather slow speed and low energy efficiency. We find the linearly increasing input channel by dense connection leads to heavy memory access cost, which causes computation overhead and more energy consumption. To solve the inefficiency of DenseNet, we propose an energy and computation efficient architecture called VoVNet comprised of One-Shot Aggregation (OSA). The OSA not only adopts the strength of DenseNet that represents diversified features with multi receptive fields but also overcomes the inefficiency of dense connection by aggregating all features only once in the last feature maps. To validate the effectiveness of VoVNet as a backbone network, we design both lightweight and large-scale VoVNet and apply them to one-stage and two-stage object detectors. Our VoVNet based detectors outperform DenseNet based ones with 2x faster speed and the energy consumptions are reduced by 1.6x - 4.1x. In addition to DenseNet, VoVNet also outperforms widely used ResNet backbone with faster speed and better energy efficiency. In particular, the small object detection performance has been significantly improved over DenseNet and ResNet.

This paper addresses the problem of ranking pre-trained models for object detection and image classification. Selecting the best pre-trained model by fine-tuning is an expensive and time-consuming task. Previous works have proposed transferability estimation based on features extracted by the pre-trained models. We argue that quantifying whether the target dataset is in-distribution (IND) or out-of-distribution (OOD) for the pre-trained model is an important factor in the transferability estimation. To this end, we propose ETran, an energy-based transferability assessment metric, which includes three scores: 1) energy score, 2) classification score, and 3) regression score. We use energy-based models to determine whether the target dataset is OOD or IND for the pre-trained model. In contrast to the prior works, ETran is applicable to a wide range of tasks including classification, regression, and object detection (classification+regression). This is the first work that proposes transferability estimation for object detection task. Our extensive experiments on four benchmarks and two tasks show that ETran outperforms previous works on object detection and classification benchmarks by an average of 21% and 12%, respectively, and achieves SOTA in transferability assessment.

We propose a novel interpretation technique to explain the behavior of structured output models, which learn mappings between an input vector to a set of output variables simultaneously. Because of the complex relationship between the computational path of output variables in structured models, a feature can affect the value of output through other ones. We focus on one of the outputs as the target and try to find the most important features utilized by the structured model to decide on the target in each locality of the input space. In this paper, we assume an arbitrary structured output model is available as a black box and argue how considering the correlations between output variables can improve the explanation performance. The goal is to train a function as an interpreter for the target output variable over the input space. We introduce an energy-based training process for the interpreter function, which effectively considers the structural information incorporated into the model to be explained. The effectiveness of the proposed method is confirmed using a variety of simulated and real data sets.

The introduction of fifth-generation (5G) radio technology has revolutionized communications, bringing unprecedented automation, capacity, connectivity, and ultra-fast, reliable communications. However, this technological leap comes with a substantial increase in energy consumption, presenting a significant challenge. To improve the energy efficiency of 5G networks, it is imperative to develop sophisticated models that accurately reflect the influence of base station (BS) attributes and operational conditions on energy usage.Importantly, addressing the complexity and interdependencies of these diverse features is particularly challenging, both in terms of data processing and model architecture design. This paper proposes a novel 5G base stations energy consumption modelling method by learning from a real-world dataset used in the ITU 5G Base Station Energy Consumption Modelling Challenge in which our model ranked second. Unlike existing methods that omit the Base Station Identifier (BSID) information and thus fail to capture the unique energy fingerprint in different base stations, we incorporate the BSID into the input features and encoding it with an embedding layer for precise representation. Additionally, we introduce a novel masked training method alongside an attention mechanism to further boost the model's generalization capabilities and accuracy. After evaluation, our method demonstrates significant improvements over existing models, reducing Mean Absolute Percentage Error (MAPE) from 12.75% to 4.98%, leading to a performance gain of more than 60%.

Transfer learning has become crucial in computer vision tasks due to the vast availability of pre-trained deep learning models. However, selecting the optimal pre-trained model from a diverse pool for a specific downstream task remains a challenge. Existing methods for measuring the transferability of pre-trained models rely on statistical correlations between encoded static features and task labels, but they overlook the impact of underlying representation dynamics during fine-tuning, leading to unreliable results, especially for self-supervised models. In this paper, we present an insightful physics-inspired approach named PED to address these challenges. We reframe the challenge of model selection through the lens of potential energy and directly model the interaction forces that influence fine-tuning dynamics. By capturing the motion of dynamic representations to decline the potential energy within a force-driven physical model, we can acquire an enhanced and more stable observation for estimating transferability. The experimental results on 10 downstream tasks and 12 self-supervised models demonstrate that our approach can seamlessly integrate into existing ranking techniques and enhance their performances, revealing its effectiveness for the model selection task and its potential for understanding the mechanism in transfer learning. Code will be available at https://github.com/lixiaotong97/PED.

Accurate and reliable energy time series prediction is of great significance for power generation planning and allocation. At present, deep learning time series prediction has become the mainstream method. However, the multi-scale time dynamics and the irregularity of real data lead to the limitations of the existing methods. Therefore, we propose EnergyPatchTST, which is an extension of the Patch Time Series Transformer specially designed for energy forecasting. The main innovations of our method are as follows: (1) multi-scale feature extraction mechanism to capture patterns with different time resolutions; (2) probability prediction framework to estimate uncertainty through Monte Carlo elimination; (3) integration path of future known variables (such as temperature and wind conditions); And (4) Pre-training and Fine-tuning examples to enhance the performance of limited energy data sets. A series of experiments on common energy data sets show that EnergyPatchTST is superior to other commonly used methods, the prediction error is reduced by 7-12%, and reliable uncertainty estimation is provided, which provides an important reference for time series prediction in the energy field.

Major complications arise from the recent increase in the amount of high-dimensional data, including high computational costs and memory requirements. Feature selection, which identifies the most relevant and informative attributes of a dataset, has been introduced as a solution to this problem. Most of the existing feature selection methods are computationally inefficient; inefficient algorithms lead to high energy consumption, which is not desirable for devices with limited computational and energy resources. In this paper, a novel and flexible method for unsupervised feature selection is proposed. This method, named QuickSelection, introduces the strength of the neuron in sparse neural networks as a criterion to measure the feature importance. This criterion, blended with sparsely connected denoising autoencoders trained with the sparse evolutionary training procedure, derives the importance of all input features simultaneously. We implement QuickSelection in a purely sparse manner as opposed to the typical approach of using a binary mask over connections to simulate sparsity. It results in a considerable speed increase and memory reduction. When tested on several benchmark datasets, including five low-dimensional and three high-dimensional datasets, the proposed method is able to achieve the best trade-off of classification and clustering accuracy, running time, and maximum memory usage, among widely used approaches for feature selection. Besides, our proposed method requires the least amount of energy among the state-of-the-art autoencoder-based feature selection methods.

Data poisoning attacks pose a significant threat to the integrity of machine learning models by leading to misclassification of target distribution data by injecting adversarial examples during training. Existing state-of-the-art (SoTA) defense methods suffer from limitations, such as significantly reduced generalization performance and significant overhead during training, making them impractical or limited for real-world applications. In response to this challenge, we introduce a universal data purification method that defends naturally trained classifiers from malicious white-, gray-, and black-box image poisons by applying a universal stochastic preprocessing step Psi_{T}(x), realized by iterative Langevin sampling of a convergent Energy Based Model (EBM) initialized with an image x. Mid-run dynamics of Psi_{T}(x) purify poison information with minimal impact on features important to the generalization of a classifier network. We show that EBMs remain universal purifiers, even in the presence of poisoned EBM training data, and achieve SoTA defense on leading triggered and triggerless poisons. This work is a subset of a larger framework introduced in \pgen with a more detailed focus on EBM purification and poison defense.

Choosing which properties of the data to use as input to multivariate decision algorithms -- a.k.a. feature selection -- is an important step in solving any problem with machine learning. While there is a clear trend towards training sophisticated deep networks on large numbers of relatively unprocessed inputs (so-called automated feature engineering), for many tasks in physics, sets of theoretically well-motivated and well-understood features already exist. Working with such features can bring many benefits, including greater interpretability, reduced training and run time, and enhanced stability and robustness. We develop a new feature selection method based on Distance Correlation (DisCo), and demonstrate its effectiveness on the tasks of boosted top- and W-tagging. Using our method to select features from a set of over 7,000 energy flow polynomials, we show that we can match the performance of much deeper architectures, by using only ten features and two orders-of-magnitude fewer model parameters.

This paper studies the detection of bird calls in audio segments using stacked convolutional and recurrent neural networks. Data augmentation by blocks mixing and domain adaptation using a novel method of test mixing are proposed and evaluated in regard to making the method robust to unseen data. The contributions of two kinds of acoustic features (dominant frequency and log mel-band energy) and their combinations are studied in the context of bird audio detection. Our best achieved AUC measure on five cross-validations of the development data is 95.5% and 88.1% on the unseen evaluation data.

Spiking Neural Networks (SNNs) provide an energy-efficient way to extract 3D spatio-temporal features. Point clouds are sparse 3D spatial data, which suggests that SNNs should be well-suited for processing them. However, when applying SNNs to point clouds, they often exhibit limited performance and fewer application scenarios. We attribute this to inappropriate preprocessing and feature extraction methods. To address this issue, we first introduce the Spike Voxel Coding (SVC) scheme, which encodes the 3D point clouds into a sparse spike train space, reducing the storage requirements and saving time on point cloud preprocessing. Then, we propose a Spike Sparse Convolution (SSC) model for efficiently extracting 3D sparse point cloud features. Combining SVC and SSC, we design an efficient 3D SNN backbone (E-3DSNN), which is friendly with neuromorphic hardware. For instance, SSC can be implemented on neuromorphic chips with only minor modifications to the addressing function of vanilla spike convolution. Experiments on ModelNet40, KITTI, and Semantic KITTI datasets demonstrate that E-3DSNN achieves state-of-the-art (SOTA) results with remarkable efficiency. Notably, our E-3DSNN (1.87M) obtained 91.7\% top-1 accuracy on ModelNet40, surpassing the current best SNN baselines (14.3M) by 3.0\%. To our best knowledge, it is the first direct training 3D SNN backbone that can simultaneously handle various 3D computer vision tasks (e.g., classification, detection, and segmentation) with an event-driven nature. Code is available: https://github.com/bollossom/E-3DSNN/.

Ultrafast electron microscopy (UEM) has found widespread applications in physics, chemistry, and materials science, enabling real-space imaging of dynamics on ultrafast timescales. Recent advances have pushed the temporal resolution of UEM into the attosecond regime, enabling the attomicroscopy technique to directly visualize electron motion. In this work, we extend the capabilities of this powerful imaging tool to investigate ultrafast electron dynamics in a biological system by imaging and controlling light induced electronic and chemical changes in the conductive network of multicellular cable bacteria. Using electron energy loss spectroscopy (EELS), we first observed a laser induced increase in {\pi}-electron density, accompanied by spectral peak broadening and a blueshift features indicative of enhanced conductivity and structural modification. We also traced the effect of ultrafast laser pumping on bulk plasmon electron oscillations by monitoring changes in the plasmon like resonance peak. Additionally, we visualized laser induced chemical structural changes in cable bacteria in real space. The imaging results revealed carbon enrichment alongside a depletion of nitrogen and oxygen, highlighting the controllability of chemical dynamics. Moreover, time resolved EELS measurements further revealed a picosecond scale decay and recovery of both {\pi}-electron and plasmonic features, attributed to electron phonon coupling. In addition to shedding light on the mechanism of electron motion in cable bacteria, these findings demonstrate ultrafast modulation and switching of conductivity, underscoring their potential as bio-optoelectronic components operating on ultrafast timescales.

Attempts to probe the atmospheres of rocky planets around M dwarfs present both promise and peril. While their favorable planet-to-star radius ratios enable searches for even thin secondary atmospheres, their high activity levels and high-energy outputs threaten atmosphere survival. Here, we present the 0.6--2.85\,mum transmission spectrum of the 1.1\,rm R_oplus, sim340\,K rocky planet TRAPPIST-1\,c obtained over two JWST NIRISS/SOSS transit observations. Each of the two spectra displays 100--500\,ppm signatures of stellar contamination. Despite being separated by 367\,days, the retrieved spot and faculae properties are consistent between the two visits, resulting in nearly identical transmission spectra. Jointly retrieving for stellar contamination and a planetary atmosphere reveals that our spectrum can rule out hydrogen-dominated, lesssim300times solar metallicity atmospheres with effective surface pressures down to 10\,mbar at the 3-sigma level. For high-mean molecular weight atmospheres, where O_2 or N_2 is the background gas, our spectrum disfavors partial pressures of more than sim10\,mbar for H_2O, CO, NH_3 and CH_4 at the 2-sigma level. Similarly, under the assumption of a 100\% H_2O, NH_3, CO, or CH_4 atmosphere, our spectrum disfavors thick, >1\,bar atmospheres at the 2-sigma level. These non-detections of spectral features are in line with predictions that even heavier, CO_2-rich, atmospheres would be efficiently lost on TRAPPIST-1\,c given the cumulative high-energy irradiation experienced by the planet. Our results further stress the importance of robustly accounting for stellar contamination when analyzing JWST observations of exo-Earths around M dwarfs, as well as the need for high-fidelity stellar models to search for the potential signals of thin secondary atmospheres.

Vision-Language Models (VLMs) typically replace the predefined image placeholder token (<image>) in textual instructions with visual features from an image encoder, forming the input to a backbone Large Language Model (LLM). However, the large number of vision tokens significantly increases the context length, leading to high computational overhead and inference latency. While previous efforts mitigate this by selecting only important visual features or leveraging learnable queries to reduce token count, they often compromise performance or introduce substantial extra costs. In response, we propose Fourier-VLM, a simple yet efficient method that compresses visual representations in the frequency domain. Our approach is motivated by the observation that vision features output from the vision encoder exhibit concentrated energy in low-frequency components. Leveraging this, we apply a low-pass filter to the vision features using a two-dimensional Discrete Cosine Transform (DCT). Notably, the DCT is efficiently computed via the Fast Fourier Transform (FFT) operator with a time complexity of O(nlog n), minimizing the extra computational cost while introducing no additional parameters. Extensive experiments across various image-based benchmarks demonstrate that Fourier-VLM achieves competitive performance with strong generalizability across both LLaVA and Qwen-VL architectures. Crucially, it reduce inference FLOPs by up to 83.8% and boots generation speed by 31.2% compared to LLaVA-v1.5, highlighting the superior efficiency and practicality.

Foundation models, or large atomistic models (LAMs), aim to universally represent the ground-state potential energy surface (PES) of atomistic systems as defined by density functional theory (DFT). The scaling law is pivotal in the development of large models, suggesting that their generalizability in downstream tasks consistently improves with increased model size, expanded training datasets, and larger computational budgets. In this study, we present DPA3, a multi-layer graph neural network founded on line graph series (LiGS), designed explicitly for the era of LAMs. We demonstrate that the generalization error of the DPA3 model adheres to the scaling law. The scalability in the number of model parameters is attained by stacking additional layers within DPA3. Additionally, the model employs a dataset encoding mechanism that decouples the scaling of training data size from the model size within its multi-task training framework. When trained as problem-oriented potential energy models, the DPA3 model exhibits superior accuracy in the majority of benchmark cases, encompassing systems with diverse features, including molecules, bulk materials, surface and cluster catalysts, two-dimensional materials, and battery materials. When trained as a LAM on the OpenLAM-v1 dataset, the DPA-3.1-3M model exhibits state-of-the-art performance in the LAMBench benchmark suite for LAMs, demonstrating lowest overall zero-shot generalization error across 17 downstream tasks from a broad spectrum of research domains. This performance suggests superior accuracy as an out-of-the-box potential model, requiring minimal fine-tuning data for downstream scientific applications.

X-ray observing facilities, such as the Chandra X-ray Observatory and the eROSITA, have detected millions of astronomical sources associated with high-energy phenomena. The arrival of photons as a function of time follows a Poisson process and can vary by orders-of-magnitude, presenting obstacles for common tasks such as source classification, physical property derivation, and anomaly detection. Previous work has either failed to directly capture the Poisson nature of the data or only focuses on Poisson rate function reconstruction. In this work, we present Poisson Process AutoDecoder (PPAD). PPAD is a neural field decoder that maps fixed-length latent features to continuous Poisson rate functions across energy band and time via unsupervised learning. PPAD reconstructs the rate function and yields a representation at the same time. We demonstrate the efficacy of PPAD via reconstruction, regression, classification and anomaly detection experiments using the Chandra Source Catalog.

Event cameras are increasingly popular in robotics due to beneficial features such as low latency, energy efficiency, and high dynamic range. Nevertheless, their downstream task performance is greatly influenced by the optimization of bias parameters. These parameters, for instance, regulate the necessary change in light intensity to trigger an event, which in turn depends on factors such as the environment lighting and camera motion. This paper introduces feedback control algorithms that automatically tune the bias parameters through two interacting methods: 1) An immediate, on-the-fly fast adaptation of the refractory period, which sets the minimum interval between consecutive events, and 2) if the event rate exceeds the specified bounds even after changing the refractory period repeatedly, the controller adapts the pixel bandwidth and event thresholds, which stabilizes after a short period of noise events across all pixels (slow adaptation). Our evaluation focuses on the visual place recognition task, where incoming query images are compared to a given reference database. We conducted comprehensive evaluations of our algorithms' adaptive feedback control in real-time. To do so, we collected the QCR-Fast-and-Slow dataset that contains DAVIS346 event camera streams from 366 repeated traversals of a Scout Mini robot navigating through a 100 meter long indoor lab setting (totaling over 35km distance traveled) in varying brightness conditions with ground truth location information. Our proposed feedback controllers result in superior performance when compared to the standard bias settings and prior feedback control methods. Our findings also detail the impact of bias adjustments on task performance and feature ablation studies on the fast and slow adaptation mechanisms.

A sizeable fraction of gamma-ray burst (GRB) light curves (LCs) features a sequence of peaks, which holds information on the unknown way energy is dissipated into gamma-rays over time. Traditional searches for periodic signals in GRB LCs turned out to be inconclusive, partly because they are challenging as a consequence of the short-lived, coloured-noise, and non-stationary nature of the LCs themselves. Yet, recent claims have revived the issue. We searched for periodic components in GRB LCs through a new approach to GRBs, that avoids most of the issues faced by traditional techniques. We identified peaks through a well tested algorithm and selected GRBs with at least 10 peaks out of 5 GRB catalogues (Swift/BAT, CGRO/BATSE, Fermi/GBM, Insight-HXMT, BeppoSAX/GRBM). Each GRB was simply treated as a discrete point process, whose realisation coincides with the sequence of peak times. We searched for possible periodic recurrences based on the multinomial distribution, after accounting for the clustering of peaks due to the non-stationarity of the GRB signals. The best candidate has a p-value of 3e-4 that there is no periodic recurrence. However, accounting for the multiple trials of 555 searched GRBs, its statistical significance is demoted to 17%. The overall distribution of the p-values obtained for all GRBs is compatible with a uniform distribution in [0,1]. We found no robust evidence for multi-peaked GRBs with periodic recurrences. We can exclude that a sizeable fraction (>~ 0.75) of peaks of each GRB with at least 10 peaks are periodic. While our result does not necessarily clash with claimed periodicities based on Fourier techniques, it constrains the putative recurrent behaviour, which would not manifest itself through the sequence of peaks, but, evidently, in a more elusive way.

We present OrbNet Denali, a machine learning model for electronic structure that is designed as a drop-in replacement for ground-state density functional theory (DFT) energy calculations. The model is a message-passing neural network that uses symmetry-adapted atomic orbital features from a low-cost quantum calculation to predict the energy of a molecule. OrbNet Denali is trained on a vast dataset of 2.3 million DFT calculations on molecules and geometries. This dataset covers the most common elements in bio- and organic chemistry (H, Li, B, C, N, O, F, Na, Mg, Si, P, S, Cl, K, Ca, Br, I) as well as charged molecules. OrbNet Denali is demonstrated on several well-established benchmark datasets, and we find that it provides accuracy that is on par with modern DFT methods while offering a speedup of up to three orders of magnitude. For the GMTKN55 benchmark set, OrbNet Denali achieves WTMAD-1 and WTMAD-2 scores of 7.19 and 9.84, on par with modern DFT functionals. For several GMTKN55 subsets, which contain chemical problems that are not present in the training set, OrbNet Denali produces a mean absolute error comparable to those of DFT methods. For the Hutchison conformers benchmark set, OrbNet Denali has a median correlation coefficient of R^2=0.90 compared to the reference DLPNO-CCSD(T) calculation, and R^2=0.97 compared to the method used to generate the training data (wB97X-D3/def2-TZVP), exceeding the performance of any other method with a similar cost. Similarly, the model reaches chemical accuracy for non-covalent interactions in the S66x10 dataset. For torsional profiles, OrbNet Denali reproduces the torsion profiles of wB97X-D3/def2-TZVP with an average MAE of 0.12 kcal/mol for the potential energy surfaces of the diverse fragments in the TorsionNet500 dataset.

The deep neural nets of modern artificial intelligence (AI) have not achieved defining features of biological intelligence, including abstraction, causal learning, and energy-efficiency. While scaling to larger models has delivered performance improvements for current applications, more brain-like capacities may demand new theories, models, and methods for designing artificial learning systems. Here, we argue that this opportunity to reassess insights from the brain should stimulate cooperation between AI research and theory-driven computational neuroscience (CN). To motivate a brain basis of neural computation, we present a dynamical view of intelligence from which we elaborate concepts of sparsity in network structure, temporal dynamics, and interactive learning. In particular, we suggest that temporal dynamics, as expressed through neural synchrony, nested oscillations, and flexible sequences, provide a rich computational layer for reading and updating hierarchical models distributed in long-term memory networks. Moreover, embracing agent-centered paradigms in AI and CN will accelerate our understanding of the complex dynamics and behaviors that build useful world models. A convergence of AI/CN theories and objectives will reveal dynamical principles of intelligence for brains and engineered learning systems. This article was inspired by our symposium on dynamical neuroscience and machine learning at the 6th Annual US/NIH BRAIN Initiative Investigators Meeting.

In this work, we conduct an extensive comparison of various approaches to speech based emotion recognition systems. The analyses were carried out on audio recordings from Ryerson Audio-Visual Database of Emotional Speech and Song (RAVDESS). After pre-processing the raw audio files, features such as Log-Mel Spectrogram, Mel-Frequency Cepstral Coefficients (MFCCs), pitch and energy were considered. The significance of these features for emotion classification was compared by applying methods such as Long Short Term Memory (LSTM), Convolutional Neural Networks (CNNs), Hidden Markov Models (HMMs) and Deep Neural Networks (DNNs). On the 14-class (2 genders x 7 emotions) classification task, an accuracy of 68% was achieved with a 4-layer 2 dimensional CNN using the Log-Mel Spectrogram features. We also observe that, in emotion recognition, the choice of audio features impacts the results much more than the model complexity.

Deep neural networks are highly performant, but might base their decision on spurious or background features that co-occur with certain classes, which can hurt generalization. To mitigate this issue, the usage of 'model guidance' has gained popularity recently: for this, models are guided to be "right for the right reasons" by regularizing the models' explanations to highlight the right features. Experimental validation of these approaches has thus far however been limited to relatively simple and / or synthetic datasets. To gain a better understanding of which model-guiding approaches actually transfer to more challenging real-world datasets, in this work we conduct an in-depth evaluation across various loss functions, attribution methods, models, and 'guidance depths' on the PASCAL VOC 2007 and MS COCO 2014 datasets, and show that model guidance can sometimes even improve model performance. In this context, we further propose a novel energy loss, show its effectiveness in directing the model to focus on object features. We also show that these gains can be achieved even with a small fraction (e.g. 1%) of bounding box annotations, highlighting the cost effectiveness of this approach. Lastly, we show that this approach can also improve generalization under distribution shifts. Code will be made available.

Mobile edge computing (MEC) is essential for next-generation mobile network applications that prioritize various performance metrics, including delays and energy efficiency. However, conventional single-objective scheduling solutions cannot be directly applied to practical systems in which the preferences (i.e., the weights of different objectives) are often unknown or challenging to specify in advance. In this study, we formulate a multi-objective offloading problem for MEC with multiple edges to minimize the sum of expected long-term energy consumption and delay while considering unknown preferences. To address the challenge of unknown preferences and the potentially diverse MEC systems, we propose a generalizable multi-objective (deep) reinforcement learning (GMORL)-based tasks offloading framework, which employs the Discrete Soft Actor-Critic (Discrete-SAC) method. Our method uses a single policy model to efficiently schedule tasks based on varying preferences and adapt to heterogeneous MEC systems with different CPU frequencies and server quantities. Under the proposed framework, we introduce a histogram-based state encoding method for constructing features for multiple edges in MEC systems, a sophisticated reward function for accurately computing the utilities of delay and energy consumption, and a novel neural network architecture for improving generalization. Simulation results demonstrate that our proposed GMORL scheme enhances the hypervolume of the Pareto front by up to 121.0% compared to benchmarks. Our code are avavilable at https://github.com/gracefulning/Generalizable-Pareto-Optimal-Offloading-with-Reinforcement-Learning-in-Mobile-Edge-Computing

The instantaneous emission from a relativistic surface endowed with a Lorentz factor Gamma that decreases away from the outflow symmetry axis can naturally explain the three phases observed by Swift/XRT in GRBs and their afterglows (GRB tail, afterglow plateau and post-plateau). We expand the analytical formalism of the "Larger-Angle Emission" model previously developed for "Power-Law" outflows to "n-Exponential" outflows (e.g. exponential with n=1 and Gaussian with n=2) and compare their abilities to account for the X-ray emission of XRT afterglows. We assume power-law Gamma-dependences of two spectral characteristics (peak-energy and peak intensity) and find that, unlike Power-Law outflows, n-Exponential outflows cannot account for plateaus with a temporal dynamical range larger than 100. To include all information existing in the Swift/XRT measurements of X-ray aferglows (0.3-10 keV unabsorbed flux and effective spectral slope), we calculate 0.3 keV and 10 keV light-curves using a broken power-law emission spectrum of peak-energy and low-and high-energy slopes that are derived from the effective slope measured by XRT. This economical peak-energy determination is found to be consistent with more expensive spectral fits. The angular distributions of the Lorentz factor, comoving frame peak-energy, and peak-intensity (Gamma (theta), E'_p (theta), i'_p(theta)) constrain the (yet-to-be determined) convolution of various features of the production of relativistic jets by solar-mass black-holes and of their propagation through the progenitor/circumburst medium, while the E'_p (Gamma) and i'_p (Gamma) dependences may constrain the GRB dissipation mechanism and the GRB emission process.

We present a deeply integrated method of exploiting low-cost gyroscopes to improve general purpose feature tracking. Most previous methods use gyroscopes to initialize and bound the search for features. In contrast, we use them to regularize the tracking energy function so that they can directly assist in the tracking of ambiguous and poor-quality features. We demonstrate that our simple technique offers significant improvements in performance over conventional template-based tracking methods, and is in fact competitive with more complex and computationally expensive state-of-the-art trackers, but at a fraction of the computational cost. Additionally, we show that the practice of initializing template-based feature trackers like KLT (Kanade-Lucas-Tomasi) using gyro-predicted optical flow offers no advantage over using a careful optical-only initialization method, suggesting that some deeper level of integration, like the method we propose, is needed in order to realize a genuine improvement in tracking performance from these inertial sensors.

While the phenomenon of grokking, i.e., delayed generalization, has been studied extensively, it remains an open problem whether there is a mathematical framework that characterizes what kind of features will emerge, how and in which conditions it happens, and is closely related to the gradient dynamics of the training, for complex structured inputs. We propose a novel framework, named Li_2, that captures three key stages for the grokking behavior of 2-layer nonlinear networks: (I) \textbf{L}azy learning, (II) \textbf{i}ndependent feature learning and (III) \textbf{i}nteractive feature learning. At the lazy learning stage, top layer overfits to random hidden representation and the model appears to memorize. Thanks to lazy learning and weight decay, the backpropagated gradient G_F from the top layer now carries information about the target label, with a specific structure that enables each hidden node to learn their representation independently. Interestingly, the independent dynamics follows exactly the gradient ascent of an energy function E, and its local maxima are precisely the emerging features. We study whether these local-optima induced features are generalizable, their representation power, and how they change on sample size, in group arithmetic tasks. When hidden nodes start to interact in the later stage of learning, we provably show how G_F changes to focus on missing features that need to be learned. Our study sheds lights on roles played by key hyperparameters such as weight decay, learning rate and sample sizes in grokking, leads to provable scaling laws of feature emergence, memorization and generalization, and reveals the underlying cause why recent optimizers such as Muon can be effective, from the first principles of gradient dynamics. Our analysis can be extended to multi-layer architectures.

Ligand molecule conformation generation is a critical challenge in drug discovery. Deep learning models have been developed to tackle this problem, particularly through the use of generative models in recent years. However, these models often generate conformations that lack meaningful structure and randomness due to the absence of essential side information. Examples of such side information include the chemical and geometric features of the target protein, ligand-target compound interactions, and ligand chemical properties. Without these constraints, the generated conformations may not be suitable for further selection and design of new drugs. To address this limitation, we propose a novel method for generating ligand conformations that leverage side information and incorporate flexible constraints into standard diffusion models. Drawing inspiration from the concept of message passing, we introduce ligand-target massage passing block, a mechanism that facilitates the exchange of information between target nodes and ligand nodes, thereby incorporating target node features. To capture non-covalent interactions, we introduce ligand-target compound inter and intra edges. To further improve the biological relevance of the generated conformations, we train energy models using scalar chemical features. These models guide the progress of the standard Denoising Diffusion Probabilistic Models, resulting in more biologically meaningful conformations. We evaluate the performance of SIDEGEN using the PDBBind-2020 dataset, comparing it against other methods. The results demonstrate improvements in both Aligned RMSD and Ligand RMSD evaluations. Specifically, our model outperforms GeoDiff (trained on PDBBind-2020) by 20% in terms of the median aligned RMSD metric.

The rise of Large Language Models (LLMs) is reshaping multimodel models, with speech synthesis being a prominent application. However, existing approaches often underutilize the linguistic intelligence of these models, typically failing to leverage their powerful instruction-following capabilities. This limitation hinders the model's ability to follow text instructions for controllable Text-to-Speech~(TTS). To address this, we propose a new paradigm inspired by ``operationalism'' that decouples instruction understanding from speech generation. We introduce BatonVoice, a framework where an LLM acts as a ``conductor'', understanding user instructions and generating a textual ``plan'' -- explicit vocal features (e.g., pitch, energy). A separate TTS model, the ``orchestra'', then generates the speech from these features. To realize this component, we develop BatonTTS, a TTS model trained specifically for this task. Our experiments demonstrate that BatonVoice achieves strong performance in controllable and emotional speech synthesis, outperforming strong open- and closed-source baselines. Notably, our approach enables remarkable zero-shot cross-lingual generalization, accurately applying feature control abilities to languages unseen during post-training. This demonstrates that objectifying speech into textual vocal features can more effectively unlock the linguistic intelligence of LLMs.

Human Activity Recognition (HAR) is a relevant inference task in many mobile applications. State-of-the-art HAR at the edge is typically achieved with lightweight machine learning models such as decision trees and Random Forests (RFs), whereas deep learning is less common due to its high computational complexity. In this work, we propose a novel implementation of HAR based on deep neural networks, and precisely on Binary Neural Networks (BNNs), targeting low-power general purpose processors with a RISC-V instruction set. BNNs yield very small memory footprints and low inference complexity, thanks to the replacement of arithmetic operations with bit-wise ones. However, existing BNN implementations on general purpose processors impose constraints tailored to complex computer vision tasks, which result in over-parametrized models for simpler problems like HAR. Therefore, we also introduce a new BNN inference library, which targets ultra-compact models explicitly. With experiments on a single-core RISC-V processor, we show that BNNs trained on two HAR datasets obtain higher classification accuracy compared to a state-of-the-art baseline based on RFs. Furthermore, our BNN reaches the same accuracy of a RF with either less memory (up to 91%) or more energy-efficiency (up to 70%), depending on the complexity of the features extracted by the RF.

We explore a minimal scenario where the sole Standard-Model Higgs is responsible for reheating the Universe after inflation, produces a significant background of gravitational waves and maintains the full classical stability of the electroweak vacuum. As the Higgs self-coupling runs toward negative values at high energy scales, a non-minimal interaction with curvature during a stiff background expansion era drives the Higgs fluctuations closer to the instability scale. This curvature-induced tachyonic instability leads to an intense production of Higgs particles, accompanied by a stochastic gravitational-wave background. The characteristic features of such signal can be directly correlated to the inflationary scale, the non-minimal coupling parameter and the top quark Yukawa coupling. We distinguish between three possible scenarios: absolute stability with low top quark masses, potential vacuum instability, and absolute stability with new physics above the instability scale. Our findings suggest that the detection of a peaked background of gravitational waves together with its inflationary tail has the potential to unveil the features of the Higgs effective potential at very high energy scales while providing a minimal explanation for the reheating phase and the emergence of the Standard-Model plasma in the early Universe. Unlike other studies in the literature, the generation of gravitational waves in our scenario does not depend on the quantum instability of the Standard Model vacuum.

Human action recognition (HAR) plays a key role in various applications such as video analysis, surveillance, autonomous driving, robotics, and healthcare. Most HAR algorithms are developed from RGB images, which capture detailed visual information. However, these algorithms raise concerns in privacy-sensitive environments due to the recording of identifiable features. Event cameras offer a promising solution by capturing scene brightness changes sparsely at the pixel level, without capturing full images. Moreover, event cameras have high dynamic ranges that can effectively handle scenarios with complex lighting conditions, such as low light or high contrast environments. However, using event cameras introduces challenges in modeling the spatially sparse and high temporal resolution event data for HAR. To address these issues, we propose the SpikMamba framework, which combines the energy efficiency of spiking neural networks and the long sequence modeling capability of Mamba to efficiently capture global features from spatially sparse and high a temporal resolution event data. Additionally, to improve the locality of modeling, a spiking window-based linear attention mechanism is used. Extensive experiments show that SpikMamba achieves remarkable recognition performance, surpassing the previous state-of-the-art by 1.45%, 7.22%, 0.15%, and 3.92% on the PAF, HARDVS, DVS128, and E-FAction datasets, respectively. The code is available at https://github.com/Typistchen/SpikMamba.

We propose PromptTTS++, a prompt-based text-to-speech (TTS) synthesis system that allows control over speaker identity using natural language descriptions. To control speaker identity within the prompt-based TTS framework, we introduce the concept of speaker prompt, which describes voice characteristics (e.g., gender-neutral, young, old, and muffled) designed to be approximately independent of speaking style. Since there is no large-scale dataset containing speaker prompts, we first construct a dataset based on the LibriTTS-R corpus with manually annotated speaker prompts. We then employ a diffusion-based acoustic model with mixture density networks to model diverse speaker factors in the training data. Unlike previous studies that rely on style prompts describing only a limited aspect of speaker individuality, such as pitch, speaking speed, and energy, our method utilizes an additional speaker prompt to effectively learn the mapping from natural language descriptions to the acoustic features of diverse speakers. Our subjective evaluation results show that the proposed method can better control speaker characteristics than the methods without the speaker prompt. Audio samples are available at https://reppy4620.github.io/demo.promptttspp/.

Scalable and cost-effective solutions to renewable energy storage are essential to addressing the world's rising energy needs while reducing climate change. As we increase our reliance on renewable energy sources such as wind and solar, which produce intermittent power, storage is needed to transfer power from times of peak generation to peak demand. This may require the storage of power for hours, days, or months. One solution that offers the potential of scaling to nation-sized grids is the conversion of renewable energy to other fuels, such as hydrogen or methane. To be widely adopted, this process requires cost-effective solutions to running electrochemical reactions. An open challenge is finding low-cost electrocatalysts to drive these reactions at high rates. Through the use of quantum mechanical simulations (density functional theory), new catalyst structures can be tested and evaluated. Unfortunately, the high computational cost of these simulations limits the number of structures that may be tested. The use of machine learning may provide a method to efficiently approximate these calculations, leading to new approaches in finding effective electrocatalysts. In this paper, we provide an introduction to the challenges in finding suitable electrocatalysts, how machine learning may be applied to the problem, and the use of the Open Catalyst Project OC20 dataset for model training.

We present a large real-world dataset obtained from monitoring a smart company facility over the course of six years, from 2018 to 2023. The dataset includes energy consumption data from various facility areas and components, energy production data from a photovoltaic system and a combined heat and power plant, operational data from heating and cooling systems, and weather data from an on-site weather station. The measurement sensors installed throughout the facility are organized in a hierarchical metering structure with multiple sub-metering levels, which is reflected in the dataset. The dataset contains measurement data from 72 energy meters, 9 heat meters and a weather station. Both raw and processed data at different processing levels, including labeled issues, is available. In this paper, we describe the data acquisition and post-processing employed to create the dataset. The dataset enables the application of a wide range of methods in the domain of energy management, including optimization, modeling, and machine learning to optimize building operations and reduce costs and carbon emissions.

With the effects of global climate change impacting the world, collective efforts are needed to reduce greenhouse gas emissions. The energy sector is the single largest contributor to climate change and many efforts are focused on reducing dependence on carbon-emitting power plants and moving to renewable energy sources, such as solar power. A comprehensive database of the location of solar panels is important to assist analysts and policymakers in defining strategies for further expansion of solar energy. In this paper we focus on creating a world map of solar panels. We identify locations and total surface area of solar panels within a given geographic area. We use deep learning methods for automated detection of solar panel locations and their surface area using aerial imagery. The framework, which consists of a two-branch model using an image classifier in tandem with a semantic segmentation model, is trained on our created dataset of satellite images. Our work provides an efficient and scalable method for detecting solar panels, achieving an accuracy of 0.96 for classification and an IoU score of 0.82 for segmentation performance.

Energy-Based Models (EBMs) have emerged as a powerful framework in the realm of generative modeling, offering a unique perspective that aligns closely with principles of statistical mechanics. This review aims to provide physicists with a comprehensive understanding of EBMs, delineating their connection to other generative models such as Generative Adversarial Networks (GANs), Variational Autoencoders (VAEs), and Normalizing Flows. We explore the sampling techniques crucial for EBMs, including Markov Chain Monte Carlo (MCMC) methods, and draw parallels between EBM concepts and statistical mechanics, highlighting the significance of energy functions and partition functions. Furthermore, we delve into state-of-the-art training methodologies for EBMs, covering recent advancements and their implications for enhanced model performance and efficiency. This review is designed to clarify the often complex interconnections between these models, which can be challenging due to the diverse communities working on the topic.

Heat pumps are essential for decarbonizing residential heating but consume substantial electrical energy, impacting operational costs and grid demand. Many systems run inefficiently due to planning flaws, operational faults, or misconfigurations. While optimizing performance requires skilled professionals, labor shortages hinder large-scale interventions. However, digital tools and improved data availability create new service opportunities for energy efficiency, predictive maintenance, and demand-side management. To support research and practical solutions, we present an open-source dataset of electricity consumption from 1,408 households with heat pumps and smart electricity meters in the canton of Zurich, Switzerland, recorded at 15-minute and daily resolutions between 2018-11-03 and 2024-03-21. The dataset includes household metadata, weather data from 8 stations, and ground truth data from 410 field visit protocols collected by energy consultants during system optimizations. Additionally, the dataset includes a Python-based data loader to facilitate seamless data processing and exploration.

As energy systems transform to rely on renewable energy and electrification, they encounter stronger year-to-year variability in energy supply and demand. However, most infrastructure planning is based on a single weather year, resulting in a lack of robustness. In this paper, we optimize energy infrastructure for a European energy system designed for net-zero CO_2 emissions in 62 different weather years. Subsequently, we fix the capacity layouts and simulate their operation in every weather year, to evaluate resource adequacy and CO_2 emissions abatement. We show that interannual weather variability causes variation of pm10\% in total system cost. The most expensive capacity layout obtains the lowest net CO_2 emissions but not the highest resource adequacy. Instead, capacity layouts designed with years including compound weather events result in a more robust and cost-effective design. Deploying CO_2-emitting backup generation is a cost-effective robustness measure, which only increase CO_2 emissions marginally as the average CO_2 emissions remain less than 1\% of 1990 levels. Our findings highlight how extreme weather years drive investments in robustness measures, making them compatible with all weather conditions within six decades of historical weather data.

Photovoltaic (PV) energy generation plays a crucial role in the energy transition. Small-scale PV installations are deployed at an unprecedented pace, and their integration into the grid can be challenging since public authorities often lack quality data about them. Overhead imagery is increasingly used to improve the knowledge of residential PV installations with machine learning models capable of automatically mapping these installations. However, these models cannot be easily transferred from one region or data source to another due to differences in image acquisition. To address this issue known as domain shift and foster the development of PV array mapping pipelines, we propose a dataset containing aerial images, annotations, and segmentation masks. We provide installation metadata for more than 28,000 installations. We provide ground truth segmentation masks for 13,000 installations, including 7,000 with annotations for two different image providers. Finally, we provide installation metadata that matches the annotation for more than 8,000 installations. Dataset applications include end-to-end PV registry construction, robust PV installations mapping, and analysis of crowdsourced datasets.

Grid decarbonization for climate change requires dispatchable carbon-free energy like nuclear fusion. The tokamak concept offers a promising path for fusion, but one of the foremost challenges in implementation is the occurrence of energetic plasma disruptions. In this study, we delve into Machine Learning approaches to predict plasma state outcomes. Our contributions are twofold: (1) We present a novel application of Continuous Convolutional Neural Networks for disruption prediction and (2) We examine the advantages and disadvantages of continuous models over discrete models for disruption prediction by comparing our model with the previous, discrete state of the art, and show that continuous models offer significantly better performance (Area Under the Receiver Operating Characteristic Curve = 0.974 v.s. 0.799) with fewer parameters

In the rapidly evolving realm of artificial intelligence, deploying large language models (LLMs) poses increasingly pressing computational and environmental challenges. This paper introduces MELODI - Monitoring Energy Levels and Optimization for Data-driven Inference - a multifaceted framework crafted to monitor and analyze the energy consumed during LLM inference processes. MELODI enables detailed observations of power consumption dynamics and facilitates the creation of a comprehensive dataset reflective of energy efficiency across varied deployment scenarios. The dataset, generated using MELODI, encompasses a broad spectrum of LLM deployment frameworks, multiple language models, and extensive prompt datasets, enabling a comparative analysis of energy use. Using the dataset, we investigate how prompt attributes, including length and complexity, correlate with energy expenditure. Our findings indicate substantial disparities in energy efficiency, suggesting ample scope for optimization and adoption of sustainable measures in LLM deployment. Our contribution lies not only in the MELODI framework but also in the novel dataset, a resource that can be expanded by other researchers. Thus, MELODI is a foundational tool and dataset for advancing research into energy-conscious LLM deployment, steering the field toward a more sustainable future.

The advent of Industry 4.0 has precipitated the incorporation of Artificial Intelligence (AI) methods within industrial contexts, aiming to realize intelligent manufacturing, operation as well as maintenance, also known as industrial intelligence. However, intricate industrial milieus, particularly those relating to energy exploration and production, frequently encompass data characterized by long-tailed class distribution, sample imbalance, and domain shift. These attributes pose noteworthy challenges to data-centric Deep Learning (DL) techniques, crucial for the realization of industrial intelligence. The present study centers on the intricate and distinctive industrial scenarios of Nuclear Power Generation (NPG), meticulously scrutinizing the application of DL techniques under the constraints of finite data samples. Initially, the paper expounds on potential employment scenarios for AI across the full life-cycle of NPG. Subsequently, we delve into an evaluative exposition of DL's advancement, grounded in the finite sample perspective. This encompasses aspects such as small-sample learning, few-shot learning, zero-shot learning, and open-set recognition, also referring to the unique data characteristics of NPG. The paper then proceeds to present two specific case studies. The first revolves around the automatic recognition of zirconium alloy metallography, while the second pertains to open-set recognition for signal diagnosis of machinery sensors. These cases, spanning the entirety of NPG's life-cycle, are accompanied by constructive outcomes and insightful deliberations. By exploring and applying DL methodologies within the constraints of finite sample availability, this paper not only furnishes a robust technical foundation but also introduces a fresh perspective toward the secure and efficient advancement and exploitation of this advanced energy source.

Energy time-series analysis describes the process of analyzing past energy observations and possibly external factors so as to predict the future. Different tasks are involved in the general field of energy time-series analysis and forecasting, with electric load demand forecasting, personalized energy consumption forecasting, as well as renewable energy generation forecasting being among the most common ones. Following the exceptional performance of Deep Learning (DL) in a broad area of vision tasks, DL models have successfully been utilized in time-series forecasting tasks. This paper aims to provide insight into various DL methods geared towards improving the performance in energy time-series forecasting tasks, with special emphasis in Greek Energy Market, and equip the reader with the necessary knowledge to apply these methods in practice.

Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular energy states from classical mechanics. This limitation results in a significant oversight of quantum mechanical effects, such as quantized (discrete) energy level structures, which offer a more accurate estimation of molecular energy and can be experimentally measured through energy spectra. In this paper, we propose to utilize the energy spectra to enhance the pre-training of 3D molecular representations (MolSpectra), thereby infusing the knowledge of quantum mechanics into the molecular representations. Specifically, we propose SpecFormer, a multi-spectrum encoder for encoding molecular spectra via masked patch reconstruction. By further aligning outputs from the 3D encoder and spectrum encoder using a contrastive objective, we enhance the 3D encoder's understanding of molecules. Evaluations on public benchmarks reveal that our pre-trained representations surpass existing methods in predicting molecular properties and modeling dynamics.

An additive manufacturing (AM) process, like laser powder bed fusion, allows for the fabrication of objects by spreading and melting powder in layers until a freeform part shape is created. In order to improve the properties of the material involved in the AM process, it is important to predict the material characterization property as a function of the processing conditions. In thermoelectric materials, the power factor is a measure of how efficiently the material can convert heat to electricity. While earlier works have predicted the material characterization properties of different thermoelectric materials using various techniques, implementation of machine learning models to predict the power factor of bismuth telluride (Bi2Te3) during the AM process has not been explored. This is important as Bi2Te3 is a standard material for low temperature applications. Thus, we used data about manufacturing processing parameters involved and in-situ sensor monitoring data collected during AM of Bi2Te3, to train different machine learning models in order to predict its thermoelectric power factor. We implemented supervised machine learning techniques using 80% training and 20% test data and further used the permutation feature importance method to identify important processing parameters and in-situ sensor features which were best at predicting power factor of the material. Ensemble-based methods like random forest, AdaBoost classifier, and bagging classifier performed the best in predicting power factor with the highest accuracy of 90% achieved by the bagging classifier model. Additionally, we found the top 15 processing parameters and in-situ sensor features to characterize the material manufacturing property like power factor. These features could further be optimized to maximize power factor of the thermoelectric material and improve the quality of the products built using this material.

Deep generative models are a class of techniques that train deep neural networks to model the distribution of training samples. Research has fragmented into various interconnected approaches, each of which make trade-offs including run-time, diversity, and architectural restrictions. In particular, this compendium covers energy-based models, variational autoencoders, generative adversarial networks, autoregressive models, normalizing flows, in addition to numerous hybrid approaches. These techniques are compared and contrasted, explaining the premises behind each and how they are interrelated, while reviewing current state-of-the-art advances and implementations.

Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems, including those related to energy scarcity and climate change. These calculations are traditionally performed using Density Functional Theory, which is computationally very expensive. Machine learning has the potential to dramatically improve the efficiency of these calculations from days or hours to seconds. We propose the Spherical Channel Network (SCN) to model atomic energies and forces. The SCN is a graph neural network where nodes represent atoms and edges their neighboring atoms. The atom embeddings are a set of spherical functions, called spherical channels, represented using spherical harmonics. We demonstrate, that by rotating the embeddings based on the 3D edge orientation, more information may be utilized while maintaining the rotational equivariance of the messages. While equivariance is a desirable property, we find that by relaxing this constraint in both message passing and aggregation, improved accuracy may be achieved. We demonstrate state-of-the-art results on the large-scale Open Catalyst dataset in both energy and force prediction for numerous tasks and metrics.

It stands to reason that the amount and the quality of data is of key importance for setting up accurate AI-driven models. Among others, a fundamental aspect to consider is the bias introduced during sample selection in database generation. This is particularly relevant when a model is trained on a specialized dataset to predict a property of interest, and then applied to forecast the same property over samples having a completely different genesis. Indeed, the resulting biased model will likely produce unreliable predictions for many of those out-of-the-box samples. Neglecting such an aspect may hinder the AI-based discovery process, even when high quality, sufficiently large and highly reputable data sources are available. In this regard, with superconducting and thermoelectric materials as two prototypical case studies in the field of energy material discovery, we present and validate a new method (based on a classification strategy) capable of detecting, quantifying and circumventing the presence of cross-domain data bias.

Accelerating material discovery holds the potential to greatly help mitigate the climate crisis. Discovering new solid-state materials such as electrocatalysts, super-ionic conductors or photovoltaic materials can have a crucial impact, for instance, in improving the efficiency of renewable energy production and storage. In this paper, we introduce Crystal-GFN, a generative model of crystal structures that sequentially samples structural properties of crystalline materials, namely the space group, composition and lattice parameters. This domain-inspired approach enables the flexible incorporation of physical and structural hard constraints, as well as the use of any available predictive model of a desired physicochemical property as an objective function. To design stable materials, one must target the candidates with the lowest formation energy. Here, we use as objective the formation energy per atom of a crystal structure predicted by a new proxy machine learning model trained on MatBench. The results demonstrate that Crystal-GFN is able to sample highly diverse crystals with low (median -3.1 eV/atom) predicted formation energy.

One of the predominant methods for training world models is autoregressive prediction in the output space of the next element of a sequence. In Natural Language Processing (NLP), this takes the form of Large Language Models (LLMs) predicting the next token; in Computer Vision (CV), this takes the form of autoregressive models predicting the next frame/token/pixel. However, this approach differs from human cognition in several respects. First, human predictions about the future actively influence internal cognitive processes. Second, humans naturally evaluate the plausibility of predictions regarding future states. Based on this capability, and third, by assessing when predictions are sufficient, humans allocate a dynamic amount of time to make a prediction. This adaptive process is analogous to System 2 thinking in psychology. All these capabilities are fundamental to the success of humans at high-level reasoning and planning. Therefore, to address the limitations of traditional autoregressive models lacking these human-like capabilities, we introduce Energy-Based World Models (EBWM). EBWM involves training an Energy-Based Model (EBM) to predict the compatibility of a given context and a predicted future state. In doing so, EBWM enables models to achieve all three facets of human cognition described. Moreover, we developed a variant of the traditional autoregressive transformer tailored for Energy-Based models, termed the Energy-Based Transformer (EBT). Our results demonstrate that EBWM scales better with data and GPU Hours than traditional autoregressive transformers in CV, and that EBWM offers promising early scaling in NLP. Consequently, this approach offers an exciting path toward training future models capable of System 2 thinking and intelligently searching across state spaces.

Machine learning (ML) requires using energy to carry out computations during the model training process. The generation of this energy comes with an environmental cost in terms of greenhouse gas emissions, depending on quantity used and the energy source. Existing research on the environmental impacts of ML has been limited to analyses covering a small number of models and does not adequately represent the diversity of ML models and tasks. In the current study, we present a survey of the carbon emissions of 95 ML models across time and different tasks in natural language processing and computer vision. We analyze them in terms of the energy sources used, the amount of CO2 emissions produced, how these emissions evolve across time and how they relate to model performance. We conclude with a discussion regarding the carbon footprint of our field and propose the creation of a centralized repository for reporting and tracking these emissions.

By reinterpreting a robust discriminative classifier as Energy-based Model (EBM), we offer a new take on the dynamics of adversarial training (AT). Our analysis of the energy landscape during AT reveals that untargeted attacks generate adversarial images much more in-distribution (lower energy) than the original data from the point of view of the model. Conversely, we observe the opposite for targeted attacks. On the ground of our thorough analysis, we present new theoretical and practical results that show how interpreting AT energy dynamics unlocks a better understanding: (1) AT dynamic is governed by three phases and robust overfitting occurs in the third phase with a drastic divergence between natural and adversarial energies (2) by rewriting the loss of TRadeoff-inspired Adversarial DEfense via Surrogate-loss minimization (TRADES) in terms of energies, we show that TRADES implicitly alleviates overfitting by means of aligning the natural energy with the adversarial one (3) we empirically show that all recent state-of-the-art robust classifiers are smoothing the energy landscape and we reconcile a variety of studies about understanding AT and weighting the loss function under the umbrella of EBMs. Motivated by rigorous evidence, we propose Weighted Energy Adversarial Training (WEAT), a novel sample weighting scheme that yields robust accuracy matching the state-of-the-art on multiple benchmarks such as CIFAR-10 and SVHN and going beyond in CIFAR-100 and Tiny-ImageNet. We further show that robust classifiers vary in the intensity and quality of their generative capabilities, and offer a simple method to push this capability, reaching a remarkable Inception Score (IS) and FID using a robust classifier without training for generative modeling. The code to reproduce our results is available at http://github.com/OmnAI-Lab/Robust-Classifiers-under-the-lens-of-EBM/ .

From an environmental standpoint, there are a few crucial aspects of training a neural network that have a major impact on the quantity of carbon that it emits. These factors include: the location of the server used for training and the energy grid that it uses, the length of the training procedure, and even the make and model of hardware on which the training takes place. In order to approximate these emissions, we present our Machine Learning Emissions Calculator, a tool for our community to better understand the environmental impact of training ML models. We accompany this tool with an explanation of the factors cited above, as well as concrete actions that individual practitioners and organizations can take to mitigate their carbon emissions.

Energy-based models (EBMs) are known in the Machine Learning community for decades. Since the seminal works devoted to EBMs dating back to the noughties, there have been a lot of efficient methods which solve the generative modelling problem by means of energy potentials (unnormalized likelihood functions). In contrast, the realm of Optimal Transport (OT) and, in particular, neural OT solvers is much less explored and limited by few recent works (excluding WGAN-based approaches which utilize OT as a loss function and do not model OT maps themselves). In our work, we bridge the gap between EBMs and Entropy-regularized OT. We present a novel methodology which allows utilizing the recent developments and technical improvements of the former in order to enrich the latter. From the theoretical perspective, we prove generalization bounds for our technique. In practice, we validate its applicability in toy 2D and image domains. To showcase the scalability, we empower our method with a pre-trained StyleGAN and apply it to high-res AFHQ 512times 512 unpaired I2I translation. For simplicity, we choose simple short- and long-run EBMs as a backbone of our Energy-guided Entropic OT approach, leaving the application of more sophisticated EBMs for future research. Our code is available at: https://github.com/PetrMokrov/Energy-guided-Entropic-OT

Machine learning interatomic potentials (MLIPs) have become increasingly effective at approximating quantum mechanical calculations at a fraction of the computational cost. However, lower errors on held out test sets do not always translate to improved results on downstream physical property prediction tasks. In this paper, we propose testing MLIPs on their practical ability to conserve energy during molecular dynamic simulations. If passed, improved correlations are found between test errors and their performance on physical property prediction tasks. We identify choices which may lead to models failing this test, and use these observations to improve upon highly-expressive models. The resulting model, eSEN, provides state-of-the-art results on a range of physical property prediction tasks, including materials stability prediction, thermal conductivity prediction, and phonon calculations.

Variational AutoEncoders (VAEs) are powerful generative models that merge elements from statistics and information theory with the flexibility offered by deep neural networks to efficiently solve the generation problem for high dimensional data. The key insight of VAEs is to learn the latent distribution of data in such a way that new meaningful samples can be generated from it. This approach led to tremendous research and variations in the architectural design of VAEs, nourishing the recent field of research known as unsupervised representation learning. In this article, we provide a comparative evaluation of some of the most successful, recent variations of VAEs. We particularly focus the analysis on the energetic efficiency of the different models, in the spirit of the so called Green AI, aiming both to reduce the carbon footprint and the financial cost of generative techniques. For each architecture we provide its mathematical formulation, the ideas underlying its design, a detailed model description, a running implementation and quantitative results.

We present Vehicle Energy Dataset (VED), a novel large-scale dataset of fuel and energy data collected from 383 personal cars in Ann Arbor, Michigan, USA. This open dataset captures GPS trajectories of vehicles along with their time-series data of fuel, energy, speed, and auxiliary power usage. A diverse fleet consisting of 264 gasoline vehicles, 92 HEVs, and 27 PHEV/EVs drove in real-world from Nov, 2017 to Nov, 2018, where the data were collected through onboard OBD-II loggers. Driving scenarios range from highways to traffic-dense downtown area in various driving conditions and seasons. In total, VED accumulates approximately 374,000 miles. We discuss participant privacy protection and develop a method to de-identify personally identifiable information while preserving the quality of the data. After the de-identification, we conducted case studies on the dataset to investigate the impacts of factors known to affect fuel economy and identify energy-saving opportunities that hybrid-electric vehicles and eco-driving techniques can provide. The case studies are supplemented with a number of examples to demonstrate how VED can be utilized for vehicle energy and behavior studies. Potential research opportunities include data-driven vehicle energy consumption modeling, driver behavior modeling, machine and deep learning, calibration of traffic simulators, optimal route choice modeling, prediction of human driver behaviors, and decision making of self-driving cars. We believe that VED can be an instrumental asset to the development of future automotive technologies. The dataset can be accessed at https://github.com/gsoh/VED.

In this paper I apply newly-proposed information-theoretic principles to thermodynamic work extraction. I show that if it is possible to extract work deterministically from a physical system prepared in any one of a set of states, then those states must be distinguishable from one another. This result is formulated independently of scale and of particular dynamical laws; it also provides a novel connection between thermodynamics and information theory, established via the law of conservation of energy (rather than the second law of thermodynamics). Albeit compatible with these conclusions, existing thermodynamics approaches cannot provide a result of such generality, because they are scale-dependent (relying on ensembles or coarse-graining) or tied to particular dynamical laws. This paper thus provides a broader foundation for thermodynamics, with implications for the theory of von Neumann's universal constructor

Crystal symmetry plays a fundamental role in determining its physical, chemical, and electronic properties such as electrical and thermal conductivity, optical and polarization behavior, and mechanical strength. Almost all known crystalline materials have internal symmetry. However, this is often inadequately addressed by existing generative models, making the consistent generation of stable and symmetrically valid crystal structures a significant challenge. We introduce WyFormer, a generative model that directly tackles this by formally conditioning on space group symmetry. It achieves this by using Wyckoff positions as the basis for an elegant, compressed, and discrete structure representation. To model the distribution, we develop a permutation-invariant autoregressive model based on the Transformer encoder and an absence of positional encoding. Extensive experimentation demonstrates WyFormer's compelling combination of attributes: it achieves best-in-class symmetry-conditioned generation, incorporates a physics-motivated inductive bias, produces structures with competitive stability, predicts material properties with competitive accuracy even without atomic coordinates, and exhibits unparalleled inference speed.

This paper studies generative flow networks (GFlowNets) to sample objects from the Boltzmann energy distribution via a sequence of actions. In particular, we focus on improving GFlowNet with partial inference: training flow functions with the evaluation of the intermediate states or transitions. To this end, the recently developed forward-looking GFlowNet reparameterizes the flow functions based on evaluating the energy of intermediate states. However, such an evaluation of intermediate energies may (i) be too expensive or impossible to evaluate and (ii) even provide misleading training signals under large energy fluctuations along the sequence of actions. To resolve this issue, we propose learning energy decompositions for GFlowNets (LED-GFN). Our main idea is to (i) decompose the energy of an object into learnable potential functions defined on state transitions and (ii) reparameterize the flow functions using the potential functions. In particular, to produce informative local credits, we propose to regularize the potential to change smoothly over the sequence of actions. It is also noteworthy that training GFlowNet with our learned potential can preserve the optimal policy. We empirically verify the superiority of LED-GFN in five problems including the generation of unstructured and maximum independent sets, molecular graphs, and RNA sequences.

Accurate forecasts for day-ahead photovoltaic (PV) power generation are crucial to support a high PV penetration rate in the local electricity grid and to assure stability in the grid. We use state-of-the-art tree-based machine learning methods to produce such forecasts and, unlike previous studies, we hereby account for (i) the effects various meteorological as well as astronomical features have on PV power production, and this (ii) at coarse as well as granular spatial locations. To this end, we use data from Belgium and forecast day-ahead PV power production at an hourly resolution. The insights from our study can assist utilities, decision-makers, and other stakeholders in optimizing grid operations, economic dispatch, and in facilitating the integration of distributed PV power into the electricity grid.

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly generating entirely novel materials given desired property constraints. Despite recent progress, current generative models have low success rate in proposing stable crystals, or can only satisfy a very limited set of property constraints. Here, we present MatterGen, a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints. To enable this, we introduce a new diffusion-based generative process that produces crystalline structures by gradually refining atom types, coordinates, and the periodic lattice. We further introduce adapter modules to enable fine-tuning towards any given property constraints with a labeled dataset. Compared to prior generative models, structures produced by MatterGen are more than twice as likely to be novel and stable, and more than 15 times closer to the local energy minimum. After fine-tuning, MatterGen successfully generates stable, novel materials with desired chemistry, symmetry, as well as mechanical, electronic and magnetic properties. Finally, we demonstrate multi-property materials design capabilities by proposing structures that have both high magnetic density and a chemical composition with low supply-chain risk. We believe that the quality of generated materials and the breadth of MatterGen's capabilities represent a major advancement towards creating a universal generative model for materials design.

Existing methods, such as concept bottleneck models (CBMs), have been successful in providing concept-based interpretations for black-box deep learning models. They typically work by predicting concepts given the input and then predicting the final class label given the predicted concepts. However, (1) they often fail to capture the high-order, nonlinear interaction between concepts, e.g., correcting a predicted concept (e.g., "yellow breast") does not help correct highly correlated concepts (e.g., "yellow belly"), leading to suboptimal final accuracy; (2) they cannot naturally quantify the complex conditional dependencies between different concepts and class labels (e.g., for an image with the class label "Kentucky Warbler" and a concept "black bill", what is the probability that the model correctly predicts another concept "black crown"), therefore failing to provide deeper insight into how a black-box model works. In response to these limitations, we propose Energy-based Concept Bottleneck Models (ECBMs). Our ECBMs use a set of neural networks to define the joint energy of candidate (input, concept, class) tuples. With such a unified interface, prediction, concept correction, and conditional dependency quantification are then represented as conditional probabilities, which are generated by composing different energy functions. Our ECBMs address both limitations of existing CBMs, providing higher accuracy and richer concept interpretations. Empirical results show that our approach outperforms the state-of-the-art on real-world datasets.

We implement physics-informed neural networks (PINNs) to solve the time-independent Schr\"odinger equation for three canonical one-dimensional quantum potentials: an infinite square well, a finite square well, and a finite barrier. The PINN models incorporate trial wavefunctions that exactly satisfy boundary conditions (Dirichlet zeros at domain boundaries), and they optimize a loss functional combining the PDE residual with a normalization constraint. For the infinite well, the ground-state energy is known (E = pi^2 in dimensionless units) and held fixed in training, whereas for the finite well and barrier, the eigenenergy is treated as a trainable parameter. We use fully-connected neural networks with smooth activation functions to represent the wavefunction and demonstrate that PINNs can learn the ground-state eigenfunctions and eigenvalues for these quantum systems. The results show that the PINN-predicted wavefunctions closely match analytical solutions or expected behaviors, and the learned eigenenergies converge to known values. We present training logs and convergence of the energy parameter, as well as figures comparing the PINN solutions to exact results. The discussion addresses the performance of PINNs relative to traditional numerical methods, highlighting challenges such as convergence to the correct eigenvalue, sensitivity to initialization, and the difficulty of modeling discontinuous potentials. We also discuss the importance of the normalization term to resolve the scaling ambiguity of the wavefunction. Finally, we conclude that PINNs are a viable approach for quantum eigenvalue problems, and we outline future directions including extensions to higher-dimensional and time-dependent Schr\"odinger equations.

Current automated systems have crucial limitations that need to be addressed before artificial intelligence can reach human-like levels and bring new technological revolutions. Among others, our societies still lack Level 5 self-driving cars, domestic robots, and virtual assistants that learn reliable world models, reason, and plan complex action sequences. In these notes, we summarize the main ideas behind the architecture of autonomous intelligence of the future proposed by Yann LeCun. In particular, we introduce energy-based and latent variable models and combine their advantages in the building block of LeCun's proposal, that is, in the hierarchical joint embedding predictive architecture (H-JEPA).

Recent rapid advancements in text-to-video (T2V) generation, such as SoRA and Kling, have shown great potential for building world simulators. However, current T2V models struggle to grasp abstract physical principles and generate videos that adhere to physical laws. This challenge arises primarily from a lack of clear guidance on physical information due to a significant gap between abstract physical principles and generation models. To this end, we introduce the World Simulator Assistant (WISA), an effective framework for decomposing and incorporating physical principles into T2V models. Specifically, WISA decomposes physical principles into textual physical descriptions, qualitative physical categories, and quantitative physical properties. To effectively embed these physical attributes into the generation process, WISA incorporates several key designs, including Mixture-of-Physical-Experts Attention (MoPA) and a Physical Classifier, enhancing the model's physics awareness. Furthermore, most existing datasets feature videos where physical phenomena are either weakly represented or entangled with multiple co-occurring processes, limiting their suitability as dedicated resources for learning explicit physical principles. We propose a novel video dataset, WISA-32K, collected based on qualitative physical categories. It consists of 32,000 videos, representing 17 physical laws across three domains of physics: dynamics, thermodynamics, and optics. Experimental results demonstrate that WISA can effectively enhance the compatibility of T2V models with real-world physical laws, achieving a considerable improvement on the VideoPhy benchmark. The visual exhibitions of WISA and WISA-32K are available in the https://360cvgroup.github.io/WISA/.

Predicting physical properties of materials from their crystal structures is a fundamental problem in materials science. In peripheral areas such as the prediction of molecular properties, fully connected attention networks have been shown to be successful. However, unlike these finite atom arrangements, crystal structures are infinitely repeating, periodic arrangements of atoms, whose fully connected attention results in infinitely connected attention. In this work, we show that this infinitely connected attention can lead to a computationally tractable formulation, interpreted as neural potential summation, that performs infinite interatomic potential summations in a deeply learned feature space. We then propose a simple yet effective Transformer-based encoder architecture for crystal structures called Crystalformer. Compared to an existing Transformer-based model, the proposed model requires only 29.4% of the number of parameters, with minimal modifications to the original Transformer architecture. Despite the architectural simplicity, the proposed method outperforms state-of-the-art methods for various property regression tasks on the Materials Project and JARVIS-DFT datasets.

Machine learning models, such as neural networks, decision trees, random forests, and gradient boosting machines, accept a feature vector, and provide a prediction. These models learn in a supervised fashion where we provide feature vectors mapped to the expected output. It is common practice to engineer new features from the provided feature set. Such engineered features will either augment or replace portions of the existing feature vector. These engineered features are essentially calculated fields based on the values of the other features. Engineering such features is primarily a manual, time-consuming task. Additionally, each type of model will respond differently to different kinds of engineered features. This paper reports empirical research to demonstrate what kinds of engineered features are best suited to various machine learning model types. We provide this recommendation by generating several datasets that we designed to benefit from a particular type of engineered feature. The experiment demonstrates to what degree the machine learning model can synthesize the needed feature on its own. If a model can synthesize a planned feature, it is not necessary to provide that feature. The research demonstrated that the studied models do indeed perform differently with various types of engineered features.

Artificial intelligence systems significantly impact the environment, particularly in natural language processing (NLP) tasks. These tasks often require extensive computational resources to train deep neural networks, including large-scale language models containing billions of parameters. This study analyzes the trade-offs between energy consumption and performance across three neural language models: two pre-trained models (T5-base and BART-base), and one large language model (LLaMA 3-8B). These models were fine-tuned for the text summarization task, focusing on generating research paper highlights that encapsulate the core themes of each paper. A wide range of evaluation metrics, including ROUGE, METEOR, MoverScore, BERTScore, and SciBERTScore, were employed to assess their performance. Furthermore, the carbon footprint associated with fine-tuning each model was measured, offering a comprehensive assessment of their environmental impact. This research underscores the importance of incorporating environmental considerations into the design and implementation of neural language models and calls for the advancement of energy-efficient AI methodologies.

Solar energy is one of the most dependable renewable energy technologies, as it is feasible almost everywhere globally. However, improving the efficiency of a solar PV system remains a significant challenge. To enhance the robustness of the solar system, this paper proposes a trained convolutional neural network (CNN) based fault detection scheme to divide the images of photovoltaic modules. For binary classification, the algorithm classifies the input images of PV cells into two categories (i.e. faulty or normal). To further assess the network's capability, the defective PV cells are organized into shadowy, cracked, or dusty cells, and the model is utilized for multiple classifications. The success rate for the proposed CNN model is 91.1% for binary classification and 88.6% for multi-classification. Thus, the proposed trained CNN model remarkably outperforms the CNN model presented in a previous study which used the same datasets. The proposed CNN-based fault detection model is straightforward, simple and effective and could be applied in the fault detection of solar panel.

We introduce marginalization models (MaMs), a new family of generative models for high-dimensional discrete data. They offer scalable and flexible generative modeling with tractable likelihoods by explicitly modeling all induced marginal distributions. Marginalization models enable fast evaluation of arbitrary marginal probabilities with a single forward pass of the neural network, which overcomes a major limitation of methods with exact marginal inference, such as autoregressive models (ARMs). We propose scalable methods for learning the marginals, grounded in the concept of "marginalization self-consistency". Unlike previous methods, MaMs support scalable training of any-order generative models for high-dimensional problems under the setting of energy-based training, where the goal is to match the learned distribution to a given desired probability (specified by an unnormalized (log) probability function such as energy function or reward function). We demonstrate the effectiveness of the proposed model on a variety of discrete data distributions, including binary images, language, physical systems, and molecules, for maximum likelihood and energy-based training settings. MaMs achieve orders of magnitude speedup in evaluating the marginal probabilities on both settings. For energy-based training tasks, MaMs enable any-order generative modeling of high-dimensional problems beyond the capability of previous methods. Code is at https://github.com/PrincetonLIPS/MaM.

Accurate potential energy surface (PES) descriptions are essential for atomistic simulations of materials. Universal machine learning interatomic potentials (UMLIPs)^{1-3} offer a computationally efficient alternative to density functional theory (DFT)^4 for PES modeling across the periodic table. However, their accuracy today is fundamentally constrained due to a reliance on DFT relaxation data.^{5,6} Here, we introduce MatPES, a foundational PES dataset comprising sim 400,000 structures carefully sampled from 281 million molecular dynamics snapshots that span 16 billion atomic environments. We demonstrate that UMLIPs trained on the modestly sized MatPES dataset can rival, or even outperform, prior models trained on much larger datasets across a broad range of equilibrium, near-equilibrium, and molecular dynamics property benchmarks. We also introduce the first high-fidelity PES dataset based on the revised regularized strongly constrained and appropriately normed (r^2SCAN) functional^7 with greatly improved descriptions of interatomic bonding. The open source MatPES initiative emphasizes the importance of data quality over quantity in materials science and enables broad community-driven advancements toward more reliable, generalizable, and efficient UMLIPs for large-scale materials discovery and design.

The transition to renewable energy, particularly solar, is key to mitigating climate change. Google's Solar API aids this transition by estimating solar potential from aerial imagery, but its impact is constrained by geographical coverage. This paper proposes expanding the API's reach using satellite imagery, enabling global solar potential assessment. We tackle challenges involved in building a Digital Surface Model (DSM) and roof instance segmentation from lower resolution and single oblique views using deep learning models. Our models, trained on aligned satellite and aerial datasets, produce 25cm DSMs and roof segments. With ~1m DSM MAE on buildings, ~5deg roof pitch error and ~56% IOU on roof segmentation, they significantly enhance the Solar API's potential to promote solar adoption.

Single-atom catalysts (SACs) have emerged as frontiers for catalyzing chemical reactions, yet the diverse combinations of active elements and support materials, the nature of coordination environments, elude traditional methodologies in searching optimal SAC systems with superior catalytic performance. Herein, by integrating multi-branch Convolutional Neural Network (CNN) analysis models to hybrid descriptor based activity volcano plot, 2D SAC system composed of diverse metallic single atoms anchored on six type of 2D supports, including graphitic carbon nitride, nitrogen-doped graphene, graphene with dual-vacancy, black phosphorous, boron nitride, and C2N, are screened for efficient CO2RR. Starting from establishing a correlation map between the adsorption energies of intermediates and diverse electronic and elementary descriptors, sole singular descriptor lost magic to predict catalytic activity. Deep learning method utilizing multi-branch CNN model therefore was employed, using 2D electronic density of states as input to predict adsorption energies. Hybrid-descriptor enveloping both C- and O-types of CO2RR intermediates was introduced to construct volcano plots and limiting potential periodic table, aiming for intuitive screening of catalyst candidates for efficient CO2 reduction to CH4. The eDOS occlusion experiments were performed to unravel individual orbital contribution to adsorption energy. To explore the electronic scale principle governing practical engineering catalytic CO2RR activity, orbitalwise eDOS shifting experiments based on CNN model were employed. The study involves examining the adsorption energy and, consequently, catalytic activities while varying supported single atoms. This work offers a tangible framework to inform both theoretical screening and experimental synthesis, thereby paving the way for systematically designing efficient SACs.

We report a series of deep learning models to solve complex forward and inverse design problems in molecular modeling and design. Using both diffusion models inspired by nonequilibrium thermodynamics and attention-based transformer architectures, we demonstrate a flexible framework to capture complex chemical structures. First trained on the QM9 dataset and a series of quantum mechanical properties (e.g. homo, lumo, free energy, heat capacity, etc.), we then generalize the model to study and design key properties of deep eutectic solvents. In addition to separate forward and inverse models, we also report an integrated fully prompt-based multi-task generative pretrained transformer model that solves multiple forward, inverse design, and prediction tasks, flexibly and within one model. We show that the multi-task generative model has the overall best performance and allows for flexible integration of multiple objectives, within one model, and for distinct chemistries, suggesting that synergies emerge during training of this large language model. Trained jointly in tasks related to the QM9 dataset and deep eutectic solvents (DESs), the model can predict various quantum mechanical properties and critical properties to achieve deep eutectic solvent behavior. Several novel combinations of DESs are proposed based on this framework.

Recent neural network-based wave functions have achieved state-of-the-art accuracies in modeling ab-initio ground-state potential energy surface. However, these networks can only solve different spatial arrangements of the same set of atoms. To overcome this limitation, we present Graph-learned orbital embeddings (Globe), a neural network-based reparametrization method that can adapt neural wave functions to different molecules. Globe learns representations of local electronic structures that generalize across molecules via spatial message passing by connecting molecular orbitals to covalent bonds. Further, we propose a size-consistent wave function Ansatz, the Molecular orbital network (Moon), tailored to jointly solve Schr\"odinger equations of different molecules. In our experiments, we find Moon converging in 4.5 times fewer steps to similar accuracy as previous methods or to lower energies given the same time. Further, our analysis shows that Moon's energy estimate scales additively with increased system sizes, unlike previous work where we observe divergence. In both computational chemistry and machine learning, we are the first to demonstrate that a single wave function can solve the Schr\"odinger equation of molecules with different atoms jointly.

We introduce the concept of programmable feature engineering for time series modeling and propose a feature programming framework. This framework generates large amounts of predictive features for noisy multivariate time series while allowing users to incorporate their inductive bias with minimal effort. The key motivation of our framework is to view any multivariate time series as a cumulative sum of fine-grained trajectory increments, with each increment governed by a novel spin-gas dynamical Ising model. This fine-grained perspective motivates the development of a parsimonious set of operators that summarize multivariate time series in an abstract fashion, serving as the foundation for large-scale automated feature engineering. Numerically, we validate the efficacy of our method on several synthetic and real-world noisy time series datasets.

The ever-increasing number of materials science articles makes it hard to infer chemistry-structure-property relations from published literature. We used natural language processing (NLP) methods to automatically extract material property data from the abstracts of polymer literature. As a component of our pipeline, we trained MaterialsBERT, a language model, using 2.4 million materials science abstracts, which outperforms other baseline models in three out of five named entity recognition datasets when used as the encoder for text. Using this pipeline, we obtained ~300,000 material property records from ~130,000 abstracts in 60 hours. The extracted data was analyzed for a diverse range of applications such as fuel cells, supercapacitors, and polymer solar cells to recover non-trivial insights. The data extracted through our pipeline is made available through a web platform at https://polymerscholar.org which can be used to locate material property data recorded in abstracts conveniently. This work demonstrates the feasibility of an automatic pipeline that starts from published literature and ends with a complete set of extracted material property information.

We motivate Energy-Based Models (EBMs) as a promising model class for continual learning problems. Instead of tackling continual learning via the use of external memory, growing models, or regularization, EBMs change the underlying training objective to cause less interference with previously learned information. Our proposed version of EBMs for continual learning is simple, efficient, and outperforms baseline methods by a large margin on several benchmarks. Moreover, our proposed contrastive divergence-based training objective can be combined with other continual learning methods, resulting in substantial boosts in their performance. We further show that EBMs are adaptable to a more general continual learning setting where the data distribution changes without the notion of explicitly delineated tasks. These observations point towards EBMs as a useful building block for future continual learning methods.

Quantum kernels hold great promise for offering computational advantages over classical learners, with the effectiveness of these kernels closely tied to the design of the quantum feature map. However, the challenge of designing effective quantum feature maps for real-world datasets, particularly in the absence of sufficient prior information, remains a significant obstacle. In this study, we present a data-driven approach that automates the design of problem-specific quantum feature maps. Our approach leverages feature-selection techniques to handle high-dimensional data on near-term quantum machines with limited qubits, and incorporates a deep neural predictor to efficiently evaluate the performance of various candidate quantum kernels. Through extensive numerical simulations on different datasets, we demonstrate the superiority of our proposal over prior methods, especially for the capability of eliminating the kernel concentration issue and identifying the feature map with prediction advantages. Our work not only unlocks the potential of quantum kernels for enhancing real-world tasks but also highlights the substantial role of deep learning in advancing quantum machine learning.

As the use of Lithium-ion batteries continues to grow, it becomes increasingly important to be able to predict their remaining useful life. This work aims to compare the relative performance of different machine learning algorithms, both traditional machine learning and deep learning, in order to determine the best-performing algorithms for battery cycle life prediction based on minimal data. We investigated 14 different machine learning models that were fed handcrafted features based on statistical data and split into 3 feature groups for testing. For deep learning models, we tested a variety of neural network models including different configurations of standard Recurrent Neural Networks, Gated Recurrent Units, and Long Short Term Memory with and without attention mechanism. Deep learning models were fed multivariate time series signals based on the raw data for each battery across the first 100 cycles. Our experiments revealed that the machine learning algorithms on handcrafted features performed particularly well, resulting in 10-20% average mean absolute percentage error. The best-performing algorithm was the Random Forest Regressor, which gave a minimum 9.8% mean absolute percentage error. Traditional machine learning models excelled due to their capability to comprehend general data set trends. In comparison, deep learning models were observed to perform particularly poorly on raw, limited data. Algorithms like GRU and RNNs that focused on capturing medium-range data dependencies were less adept at recognizing the gradual, slow trends critical for this task. Our investigation reveals that implementing machine learning models with hand-crafted features proves to be more effective than advanced deep learning models for predicting the remaining useful Lithium-ion battery life with limited data availability.

In this paper, we have studied the performance and role of local optimizers in quantum variational circuits. We studied the performance of the two most popular optimizers and compared their results with some popular classical machine learning algorithms. The classical algorithms we used in our study are support vector machine (SVM), gradient boosting (GB), and random forest (RF). These were compared with a variational quantum classifier (VQC) using two sets of local optimizers viz AQGD and COBYLA. For experimenting with VQC, IBM Quantum Experience and IBM Qiskit was used while for classical machine learning models, sci-kit learn was used. The results show that machine learning on noisy immediate scale quantum machines can produce comparable results as on classical machines. For our experiments, we have used a popular restaurant sentiment analysis dataset. The extracted features from this dataset and then after applying PCA reduced the feature set into 5 features. Quantum ML models were trained using 100 epochs and 150 epochs on using EfficientSU2 variational circuit. Overall, four Quantum ML models were trained and three Classical ML models were trained. The performance of the trained models was evaluated using standard evaluation measures viz, Accuracy, Precision, Recall, F-Score. In all the cases AQGD optimizer-based model with 100 Epochs performed better than all other models. It produced an accuracy of 77% and an F-Score of 0.785 which were highest across all the trained models.

Data collection is often difficult in critical fields such as medicine, physics, and chemistry. As a result, classification methods usually perform poorly with these small datasets, leading to weak predictive performance. Increasing the training set with additional synthetic data, similar to data augmentation in images, is commonly believed to improve downstream classification performance. However, current tabular generative methods that learn either the joint distribution p(x, y) or the class-conditional distribution p(x mid y) often overfit on small datasets, resulting in poor-quality synthetic data, usually worsening classification performance compared to using real data alone. To solve these challenges, we introduce TabEBM, a novel class-conditional generative method using Energy-Based Models (EBMs). Unlike existing methods that use a shared model to approximate all class-conditional densities, our key innovation is to create distinct EBM generative models for each class, each modelling its class-specific data distribution individually. This approach creates robust energy landscapes, even in ambiguous class distributions. Our experiments show that TabEBM generates synthetic data with higher quality and better statistical fidelity than existing methods. When used for data augmentation, our synthetic data consistently improves the classification performance across diverse datasets of various sizes, especially small ones. Code is available at https://github.com/andreimargeloiu/TabEBM.

We introduce a Three-Dimensional Convolutional Variational Autoencoder (3D-CVAE) for automated anomaly detection in Electron Energy Loss Spectroscopy Spectrum Imaging (EELS-SI) data. Our approach leverages the full three-dimensional structure of EELS-SI data to detect subtle spectral anomalies while preserving both spatial and spectral correlations across the datacube. By employing negative log-likelihood loss and training on bulk spectra, the model learns to reconstruct bulk features characteristic of the defect-free material. In exploring methods for anomaly detection, we evaluated both our 3D-CVAE approach and Principal Component Analysis (PCA), testing their performance using Fe L-edge peak shifts designed to simulate material defects. Our results show that 3D-CVAE achieves superior anomaly detection and maintains consistent performance across various shift magnitudes. The method demonstrates clear bimodal separation between normal and anomalous spectra, enabling reliable classification. Further analysis verifies that lower dimensional representations are robust to anomalies in the data. While performance advantages over PCA diminish with decreasing anomaly concentration, our method maintains high reconstruction quality even in challenging, noise-dominated spectral regions. This approach provides a robust framework for unsupervised automated detection of spectral anomalies in EELS-SI data, particularly valuable for analyzing complex material systems.

Sparse autoencoders have recently produced dictionaries of high-dimensional vectors corresponding to the universe of concepts represented by large language models. We find that this concept universe has interesting structure at three levels: 1) The "atomic" small-scale structure contains "crystals" whose faces are parallelograms or trapezoids, generalizing well-known examples such as (man-woman-king-queen). We find that the quality of such parallelograms and associated function vectors improves greatly when projecting out global distractor directions such as word length, which is efficiently done with linear discriminant analysis. 2) The "brain" intermediate-scale structure has significant spatial modularity; for example, math and code features form a "lobe" akin to functional lobes seen in neural fMRI images. We quantify the spatial locality of these lobes with multiple metrics and find that clusters of co-occurring features, at coarse enough scale, also cluster together spatially far more than one would expect if feature geometry were random. 3) The "galaxy" scale large-scale structure of the feature point cloud is not isotropic, but instead has a power law of eigenvalues with steepest slope in middle layers. We also quantify how the clustering entropy depends on the layer.

In order to make accurate predictions of material properties, current machine-learning approaches generally require large amounts of data, which are often not available in practice. In this work, an all-round framework is presented which relies on a feedforward neural network, the selection of physically-meaningful features and, when applicable, joint-learning. Next to being faster in terms of training time, this approach is shown to outperform current graph-network models on small datasets. In particular, the vibrational entropy at 305 K of crystals is predicted with a mean absolute test error of 0.009 meV/K/atom (four times lower than previous studies). Furthermore, joint-learning reduces the test error compared to single-target learning and enables the prediction of multiple properties at once, such as temperature functions. Finally, the selection algorithm highlights the most important features and thus helps understanding the underlying physics.

Accurate diagnosis of power transformer faults is essential for ensuring the stability and safety of electrical power systems. This study presents a comparative analysis of conventional machine learning (ML) algorithms and deep learning (DL) algorithms for fault classification of power transformers. Using a condition-monitored dataset spanning 10 months, various gas concentration features were normalized and used to train five ML classifiers: Support Vector Machine (SVM), k-Nearest Neighbors (KNN), Random Forest (RF), XGBoost, and Artificial Neural Network (ANN). In addition, four DL models were evaluated: Long Short-Term Memory (LSTM), Gated Recurrent Unit (GRU), One-Dimensional Convolutional Neural Network (1D-CNN), and TabNet. Experimental results show that both ML and DL approaches performed comparably. The RF model achieved the highest ML accuracy at 86.82%, while the 1D-CNN model attained a close 86.30%.

Reducing methane emissions is essential for mitigating global warming. To attribute methane emissions to their sources, a comprehensive dataset of methane source infrastructure is necessary. Recent advancements with deep learning on remotely sensed imagery have the potential to identify the locations and characteristics of methane sources, but there is a substantial lack of publicly available data to enable machine learning researchers and practitioners to build automated mapping approaches. To help fill this gap, we construct a multi-sensor dataset called METER-ML containing 86,599 georeferenced NAIP, Sentinel-1, and Sentinel-2 images in the U.S. labeled for the presence or absence of methane source facilities including concentrated animal feeding operations, coal mines, landfills, natural gas processing plants, oil refineries and petroleum terminals, and wastewater treatment plants. We experiment with a variety of models that leverage different spatial resolutions, spatial footprints, image products, and spectral bands. We find that our best model achieves an area under the precision recall curve of 0.915 for identifying concentrated animal feeding operations and 0.821 for oil refineries and petroleum terminals on an expert-labeled test set, suggesting the potential for large-scale mapping. We make METER-ML freely available at https://stanfordmlgroup.github.io/projects/meter-ml/ to support future work on automated methane source mapping.

Building properties, such as height, usage, and material composition, play a crucial role in spatial data infrastructures, supporting applications such as energy simulation, risk assessment, and environmental modeling. Despite their importance, comprehensive and high-quality building attribute data remain scarce in many urban areas. Recent advances have enabled the extraction and tagging of objective building attributes using remote sensing and street-level imagery. However, establishing a method and pipeline that integrates diverse open datasets, acquires holistic building imagery at scale, and infers comprehensive building attributes remains a significant challenge. Among the first, this study bridges the gaps by introducing OpenFACADES, an open framework that leverages multimodal crowdsourced data to enrich building profiles with both objective attributes and semantic descriptors through multimodal large language models. Our methodology proceeds in three major steps. First, we integrate street-level image metadata from Mapillary with OpenStreetMap geometries via isovist analysis, effectively identifying images that provide suitable vantage points for observing target buildings. Second, we automate the detection of building facades in panoramic imagery and tailor a reprojection approach to convert objects into holistic perspective views that approximate real-world observation. Third, we introduce an innovative approach that harnesses and systematically investigates the capabilities of open-source large vision-language models (VLMs) for multi-attribute prediction and open-vocabulary captioning in building-level analytics, leveraging a globally sourced dataset of 30,180 labeled images from seven cities. Evaluation shows that fine-tuned VLM excel in multi-attribute inference, outperforming single-attribute computer vision models and zero-shot ChatGPT-4o.

Colloids play an important role in fundamental science as well as in nature and technology. They have had a strong impact on the fundamental understanding of statistical physics. For example, colloids have helped to obtain a better understanding of collective phenomena, ranging from phase transitions and glass formation to the swarming of active Brownian particles. Yet the success of colloidal systems hinges crucially on the specific physical and chemical properties of the colloidal particles, i.e. particles with the appropriate characteristics must be available. Here we present an idea to create particles with freely selectable properties. The properties might depend, for example, on the presence of other particles (hence mimicking specific pair or many-body interactions), previous configurations (hence introducing some memory or feedback), or a directional bias (hence changing the dynamics). Without directly interfering with the sample, each particle is fully controlled and can receive external commands through a predefined algorithm that can take into account any input parameters. This is realized with computer-controlled colloids, which we term cybloids - short for cybernetic colloids. The potential of cybloids is illustrated by programming a time-delayed external potential acting on a single colloid and interaction potentials for many colloids. Both an attractive harmonic potential and an annular potential are implemented. For a single particle, this programming can cause subdiffusive behavior or lend activity. For many colloids, the programmed interaction potential allows to select a crystal structure at wish. Beyond these examples, we discuss further opportunities which cybloids offer.