Daily Papers

The performance of quantum annealing for combinatorial optimization is fundamentally limited by the minimum energy gap Δ encountered at quantum phase transitions. We investigate the scaling of Δ with system size N for two paradigmatic quantum spin-glass models: the two-dimensional Edwards-Anderson (2D-EA) and the all-to-all Sherrington-Kirkpatrick (SK) models. Utilizing a newly proposed unbiased energy-gap estimator for continuous-time projection quantum Monte Carlo simulations, complemented by high-performance sparse eigenvalue solvers, we characterize the gap distributions across disorder realizations. It is found that, in the 2D-EA case, the inverse-gap distribution develops a fat tail with infinite variance as N increases. This indicates that the unfavorable super-algebraic scaling of Δ, recently reported for binary couplings [Nature 631, 749 (2024)], persists for the Gaussian disorder considered here, pointing to a universal feature of 2D spin glasses. Conversely, the SK model retains a finite-variance distribution, with the disorder-averaged gap following a rather slow power law, close to Δpropto N^{-1/3}. This finding provides a promising outlook for the potential efficiency of quantum annealers for optimization problems with dense connectivity.

Quantum annealers are commercial devices aiming to solve very hard computational problems named spin glasses. Just like in metallurgic annealing one slowly cools a ferrous metal, quantum annealers seek good solutions by slowly removing the transverse magnetic field at the lowest possible temperature. The field removal diminishes quantum fluctuations but forces the system to traverse the critical point that separates the disordered phase (at large fields) from the spin-glass phase (at small fields). A full understanding of this phase transition is still missing. A debated, crucial question regards the closing of the energy gap separating the ground state from the first excited state. All hopes of achieving an exponential speed-up, as compared to classical computers, rest on the assumption that the gap will close algebraically with the number of qspins, but renormalization group calculations predict that the closing will be instead exponential. Here we solve this debate through extreme-scale numerical simulations, finding that both parties grasped parts of the truth. While the closing of the gap at the critical point is indeed super-algebraic, it remains algebraic if one restricts the symmetry of possible excitations. Since this symmetry restriction is experimentally achievable (at least nominally), there is still hope for the Quantum Annealing paradigm.

The orbital, spin and valley degrees of freedom in silicon quantum dots support many modes of spin qubit operation. However, it is generally challenging to obtain information about the energy level spectrum over large ranges of parameter space. We demonstrate a form of spectroscopy that is capable of mapping the energy level structure of a double quantum dot as a function of level detuning, interdot tunnel coupling, and magnetic field. In the one electron regime, we directly observe the transition from the atom like energy levels of isolated quantum dots to molecular like bonding and anti bonding states with increasing interdot tunnel coupling. We also resolve the Zeeman splitting of ground and excited valley states in a magnetic field. In the two electron regime, we gain access to the detuning dependent singlet triplet splitting. Our work may be extended to a broader class of systems, such as strong spin-orbit materials or proximitized quantum dots, allowing the direct extraction of various energy gaps.

We report on studies of the superconducting and normal state properties of the noncentrosymmetric superconductor BeAu under hydrostatic pressure conditions. The room-temperature equation of state (EOS) reveals the values of the bulk modulus (B_0) and its first derivative (B^prime_0) at ambient pressure to be B_0 simeq 132~GPa and B^prime_0 simeq 30, respectively. Up to the highest pressures studied (p simeq 2.2~GPa), BeAu remains a multi-gap type-I superconductor. The analysis of B_{rm c}(T, p) data within the self-consistent two-gap approach suggests the presence of two superconducting energy gaps, with the gap-to-T_{rm c} ratios Δ_1/k_{rm B}T_{rm c} sim 2.3 and Δ_2/k_{rm B}T_{rm c} sim 1.1 for the larger and smaller gaps, respectively [Δ= Δ(0) is the zero-temperature value of the gap and k_{rm B} is the Boltzmann constant]. With increasing pressure, Δ_1/k_{rm B}T_{rm c} increases while Δ_2/k_{rm B}T_{rm c} decreases, suggesting that pressure enhances (weakens) the coupling strength between the superconducting carriers within the bands where the larger (smaller) superconducting energy gap has opened. The superconducting transition temperature T_{rm c}, black{the zero-temperature values of the superconducting gaps Δ_1 and Δ_2} and the zero-temperature value of the thermodynamic critical field B_{rm c}(0) decrease with increasing pressure, with the rates of {rm d}T_{rm c}/{rm d}p simeq -0.195~K/GPa, black{{rm d}Δ_1/{rm d}p simeq -0.034~meV/GPa, {rm d}Δ_2/{rm d}p simeq -0.029~meV/GPa,} and {rm d}B_{rm c}(0)/{rm d}p = -2.65(1)~mT/GPa, respectively. The measured B_{rm c}(0) values plotted as a function of T_{rm c} follow an empirical scaling relation established for conventional type-I superconductors.

Neutrino quantum kinetics is computationally intractable in the neutrino-dense arenas of core-collapse supernovae and neutron star mergers. Flavor-wave (or flavomon) transport is an emerging approach to this problem in which small-scale flavor inhomogeneities are treated as quasiparticles with properties determined by the local mean background. We present the first numerical calculations of flavor-wave transport under slow driving. Our results show some quantitative successes but also underscore the theoretical challenges that need to be overcome. Two issues are particularly concerning. (1) Nonlinear wave-wave coupling may be important. (2) Degeneracies and small energy gaps are responsible for significant nonadiabatic transitions. Future work will need to address these points if flavor-wave transport is to be viable in settings of astrophysical interest. Other topics examined include flavor-wave parallel transport and flavor-space symmetry breaking.

The amplitude of ground state superconducting energy gap Δ(0) and relative jump in electronic specific heat at the transition temperature, ΔC{/}γT_c, are primary fundamental parameters of any superconductor. There are several well-established techniques to measure these values for bulk samples. However, there is limited number of techniques which can be applied to measure these parameters in atomically thin superconductors. Here we proposed a new approach to extract Δ(0) and ΔC{/}γT_c in atomically thin superconductors by utilizing perpendicular, Bc2,perp(T) (when magnetic field is applied in perpendicular direction to the film surface), and parallel, Bc2,||(T) (when magnetic field is applied in parallel direction to the film surface), upper critical field data. Deduced parameters for few layers thick Al, Sn, NbSe2, MoS2, magic angle twisted trilayer graphene (MATTG), and WTe2 are well matched values expected for strong- and moderately strong-coupled electron-phonon mediated superconductors. Observed, in many atomically thin superconductors, an enhancement of Bc2,||(0) above the Pauli-Clogston-Chandrasekhar limiting field (i.e., magnetic field required to break the Cooper pair) is explained based on the sample geometry, without an assumption that some exotic pairing mechanism, for instance, Ising-type, is emergent in these materials.

We present shadow spectroscopy as a simulator-agnostic quantum algorithm for estimating energy gaps using very few circuit repetitions (shots) and no extra resources (ancilla qubits) beyond performing time evolution and measurements. The approach builds on the fundamental feature that every observable property of a quantum system must evolve according to the same harmonic components: we can reveal them by post-processing classical shadows of time-evolved quantum states to extract a large number of time-periodic signals N_opropto 10^8, whose frequencies correspond to Hamiltonian energy differences with Heisenberg-limited precision. We provide strong analytical guarantees that (a) quantum resources scale as O(log N_o), while the classical computational complexity is linear O(N_o), (b) the signal-to-noise ratio increases with the number of processed signals as propto N_o, and (c) spectral peak positions are immune to reasonable levels of noise. We demonstrate our approach on model spin systems and the excited state conical intersection of molecular CH_2 and verify that our method is indeed intuitively easy to use in practice, robust against gate noise, amiable to a new type of algorithmic-error mitigation technique, and uses orders of magnitude fewer number of shots than typical near-term quantum algorithms -- as low as 10 shots per timestep is sufficient. Finally, we measured a high-quality, experimental shadow spectrum of a spin chain on readily-available IBM quantum computers, achieving the same precision as in noise-free simulations without using any advanced error mitigation, and verified scalability in tensor-network simulations of up to 100-qubit systems.

Topological kagome systems have been a topic of great interest in condensed matter physics due totheir unique electronic properties. The vanadium-based kagome materials are particularly intrigu-ing since they exhibit exotic phenomena such as charge density wave (CDW) and unconventionalsuperconductivity. The origin of these electronic instabilities is not fully understood, and the re-cent discovery of a charge density wave in ScV6Sn6provides a new avenue for investigation. In thiswork, we investigate the electronic structure of the novel kagome metal ScV6Sn6using angle resolvedphotoemission spectroscopy (ARPES), scanning tunneling microscopy (STM), and first-principlesdensity functional theory calculations. Our analysis reveals for the first time the temperature-dependent band changes of ScV6Sn6and identifies a new band that exhibits a strong signatureof a structure with CDW below the critical temperature. Further analysis revealed that this newband is due to the surface kagome layer of the CDW structure. In addition, a Lifshitz transition isidentified in the ARPES spectra that is related to the saddle point moving across the Fermi levelat the critical temperature for the CDW formation. This result shows the CDW behavior may alsobe related to nesting of the saddle point, similar to related materials. However, no energy gap is observed at the Fermi level and thus the CDW is not a typical Fermi surface nesting scenario. These results provide new insights into the underlying physics of the CDW in the kagome materials and could have implications for the development of materials with new functionality.

Quantum algorithms for probing ground-state properties of quantum systems require good initial states. Projection-based methods such as eigenvalue filtering rely on inputs that have a significant overlap with the low-energy subspace, which can be challenging for large, strongly-correlated systems. This issue has motivated the study of physically-inspired dynamical approaches such as thermodynamic cooling. In this work, we introduce a ground-state preparation algorithm based on the simulation of quantum dynamics. Our main insight is to transform the Hamiltonian by a shifted sign function via quantum signal processing, effectively mapping eigenvalues into positive and negative subspaces separated by a large gap. This automatically ensures that all states within each subspace conserve energy with respect to the transformed Hamiltonian. Subsequent time-evolution with a perturbed Hamiltonian induces transitions to lower-energy states while preventing unwanted jumps to higher energy states. The approach does not rely on a priori knowledge of energy gaps and requires no additional qubits to model a bath. Furthermore, it makes mathcal{O}(d^{,3/2}/epsilon) queries to the time-evolution operator of the system and mathcal{O}(d^{,3/2}) queries to a block-encoding of the perturbation, for d cooling steps and an epsilon-accurate energy resolution. Our results provide a framework for combining quantum signal processing and Hamiltonian simulation to design heuristic quantum algorithms for ground-state preparation.

The elementary CuO2 plane sustaining cuprate high-temperature superconductivity occurs typically at the base of a periodic array of edge-sharing CuO5 pyramids. Virtual transitions of electrons between adjacent planar Cu and O atoms, occurring at a rate t/{hbar} and across the charge-transfer energy gap E, generate 'superexchange' spin-spin interactions of energy Japprox4t^4/E^3 in an antiferromagnetic correlated-insulator state. However, Hole doping the CuO2 plane converts this into a very high temperature superconducting state whose electron-pairing is exceptional. A leading proposal for the mechanism of this intense electron-pairing is that, while hole doping destroys magnetic order it preserves pair-forming superexchange interactions governed by the charge-transfer energy scale E. To explore this hypothesis directly at atomic-scale, we combine single-electron and electron-pair (Josephson) scanning tunneling microscopy to visualize the interplay of E and the electron-pair density nP in {Bi_2Sr_2CaCu_2O_{8+x}}. The responses of both E and nP to alterations in the distance {\delta} between planar Cu and apical O atoms are then determined. These data reveal the empirical crux of strongly correlated superconductivity in CuO2, the response of the electron-pair condensate to varying the charge transfer energy. Concurrence of predictions from strong-correlation theory for hole-doped charge-transfer insulators with these observations, indicates that charge-transfer superexchange is the electron-pairing mechanism of superconductive {Bi_2Sr_2CaCu_2O_{8+x}}.

Quantum annealing is a promising heuristic for combinatorial optimization, but on current hardware its performance degrades for larger and more complex problems due to noise and small energy gaps. Reverse annealing has been proposed as a refinement strategy, yet it remains unclear when it provides systematic advantages over standard forward annealing or simply increasing annealing time. We find that combining forward and reverse annealing consistently improves solution quality and efficiency across multiple problem classes. The benefits of reverse annealing increase with problem complexity and are strongest in regimes where forward annealing is increasingly limited. Moreover, reverse annealing yields larger efficiency gains than simply extending forward annealing times. We establish these results through a systematic experimental study on a D-Wave Advantage system, benchmarking reverse annealing across Max-Cut, Number Partitioning, and sparse clustering problems while varying reverse distance, pause duration, and annealing time. We identify a narrow optimal regime for reverse annealing parameters linked to the location of freeze-out points and energy-level crossings in the annealing schedule. These findings demonstrate that reverse annealing is most valuable for large, high-complexity optimization problems and is likely to gain importance as quantum annealing hardware scales toward more realistic applications.

The reliability with Machine Learning (ML) techniques in novel materials discovery often depend on the quality of the dataset, in addition to the relevant features used in describing the material. In this regard, the current study presents and validates a newly processed materials dataset that can be utilized for benchmark ML analysis, as it relates to the prediction and classification of deterministic target properties. Originally, the dataset was extracted from the Open Quantum Materials Database (OQMD) and contains a robust 16,323 samples of ABX3 inorganic perovskite structures. The dataset is tabular in form and is preprocessed to include sixty-one generalized input features that broadly describes the physicochemical, stability/geometrical, and Density Functional Theory (DFT) target properties associated with the elemental ionic sites in a three-dimensional ABX3 polyhedral. For validation, four different ML models are employed to predict three distinctive target properties, namely: formation energy, energy band gap, and crystal system. On experimentation, the best accuracy measurements are reported at 0.013 eV/atom MAE, 0.216 eV MAE, and 85% F1, corresponding to the formation energy prediction, band gap prediction and crystal system multi-classification, respectively. Moreover, the realized results are compared with previous literature and as such, affirms the resourcefulness of the current dataset for future benchmark materials analysis via ML techniques. The preprocessed dataset and source codes are openly available to download from github.com/chenebuah/ML_abx3_dataset.

We introduce Equilibrium Propagation, a learning framework for energy-based models. It involves only one kind of neural computation, performed in both the first phase (when the prediction is made) and the second phase of training (after the target or prediction error is revealed). Although this algorithm computes the gradient of an objective function just like Backpropagation, it does not need a special computation or circuit for the second phase, where errors are implicitly propagated. Equilibrium Propagation shares similarities with Contrastive Hebbian Learning and Contrastive Divergence while solving the theoretical issues of both algorithms: our algorithm computes the gradient of a well defined objective function. Because the objective function is defined in terms of local perturbations, the second phase of Equilibrium Propagation corresponds to only nudging the prediction (fixed point, or stationary distribution) towards a configuration that reduces prediction error. In the case of a recurrent multi-layer supervised network, the output units are slightly nudged towards their target in the second phase, and the perturbation introduced at the output layer propagates backward in the hidden layers. We show that the signal 'back-propagated' during this second phase corresponds to the propagation of error derivatives and encodes the gradient of the objective function, when the synaptic update corresponds to a standard form of spike-timing dependent plasticity. This work makes it more plausible that a mechanism similar to Backpropagation could be implemented by brains, since leaky integrator neural computation performs both inference and error back-propagation in our model. The only local difference between the two phases is whether synaptic changes are allowed or not.

Energy consumption in solving computational problems has been gaining growing attention as a part of the performance measures of computers. Quantum computation is known to offer advantages over classical computation in terms of various computational resources; however, its advantage in energy consumption has been challenging to analyze due to the lack of a theoretical foundation to relate the physical notion of energy and the computer-scientific notion of complexity for quantum computation with finite computational resources. To bridge this gap, we introduce a general framework for studying the energy consumption of quantum and classical computation based on a computational model that has been conventionally used for studying query complexity in computational complexity theory. With this framework, we derive an upper bound for the achievable energy consumption of quantum computation. We also develop techniques for proving a nonzero lower bound of energy consumption of classical computation based on the energy-conservation law and Landauer's principle. With these general bounds, we rigorously prove that quantum computation achieves an exponential energy-consumption advantage over classical computation for solving a specific computational problem, Simon's problem. Furthermore, we clarify how to demonstrate this energy-consumption advantage of quantum computation in an experimental setting. These results provide a fundamental framework and techniques to explore the physical meaning of quantum advantage in the query-complexity setting based on energy consumption, opening an alternative way to study the advantages of quantum computation.

Energy-based models (EBMs) implement inference as gradient descent on a learned Lyapunov function, yielding interpretable, structure-preserving alternatives to black-box neural ODEs and aligning naturally with physical AI. Yet their use in system identification remains limited, and existing architectures lack formal stability guarantees that globally preclude unstable modes. We address this gap by introducing an EBM framework for system identification with stable, dissipative, absorbing invariant dynamics. Unlike classical global Lyapunov stability, absorbing invariance expands the class of stability-preserving architectures, enabling more flexible and expressive EBMs. We extend EBM theory to nonsmooth activations by establishing negative energy dissipation via Clarke derivatives and deriving new conditions for radial unboundedness, exposing a stability-expressivity tradeoff in standard EBMs. To overcome this, we introduce a hybrid architecture with a dynamical visible layer and static hidden layers, prove absorbing invariance under mild assumptions, and show that these guarantees extend to port-Hamiltonian EBMs. Experiments on metric-deformed multi-well and ring systems validate the approach, showcasing how our hybrid EBM architecture combines expressivity with sound and provable safety guarantees by design.

This paper focuses on multimodal alignment within the realm of Artificial Intelligence, particularly in text and image modalities. The semantic gap between the textual and visual modality poses a discrepancy problem towards the effectiveness of multi-modalities fusion. Therefore, we introduce Text-Image Joint Embedding Predictive Architecture (TI-JEPA), an innovative pre-training strategy that leverages energy-based model (EBM) framework to capture complex cross-modal relationships. TI-JEPA combines the flexibility of EBM in self-supervised learning to facilitate the compatibility between textual and visual elements. Through extensive experiments across multiple benchmarks, we demonstrate that TI-JEPA achieves state-of-the-art performance on multimodal sentiment analysis task (and potentially on a wide range of multimodal-based tasks, such as Visual Question Answering), outperforming existing pre-training methodologies. Our findings highlight the potential of using energy-based framework in advancing multimodal fusion and suggest significant improvements for downstream applications.

Training energy-based models (EBMs) on high-dimensional data can be both challenging and time-consuming, and there exists a noticeable gap in sample quality between EBMs and other generative frameworks like GANs and diffusion models. To close this gap, inspired by the recent efforts of learning EBMs by maximizing diffusion recovery likelihood (DRL), we propose cooperative diffusion recovery likelihood (CDRL), an effective approach to tractably learn and sample from a series of EBMs defined on increasingly noisy versions of a dataset, paired with an initializer model for each EBM. At each noise level, the two models are jointly estimated within a cooperative training framework: samples from the initializer serve as starting points that are refined by a few MCMC sampling steps from the EBM. The EBM is then optimized by maximizing recovery likelihood, while the initializer model is optimized by learning from the difference between the refined samples and the initial samples. In addition, we made several practical designs for EBM training to further improve the sample quality. Combining these advances, our approach significantly boost the generation performance compared to existing EBM methods on CIFAR-10 and ImageNet datasets. We also demonstrate the effectiveness of our models for several downstream tasks, including classifier-free guided generation, compositional generation, image inpainting and out-of-distribution detection.

We introduce SLED, an alternative approach to speech language modeling by encoding speech waveforms into sequences of continuous latent representations and modeling them autoregressively using an energy distance objective. The energy distance offers an analytical measure of the distributional gap by contrasting simulated and target samples, enabling efficient training to capture the underlying continuous autoregressive distribution. By bypassing reliance on residual vector quantization, SLED avoids discretization errors and eliminates the need for the complicated hierarchical architectures common in existing speech language models. It simplifies the overall modeling pipeline while preserving the richness of speech information and maintaining inference efficiency. Empirical results demonstrate that SLED achieves strong performance in both zero-shot and streaming speech synthesis, showing its potential for broader applications in general-purpose speech language models.

Recently, machine learning Hamiltonian (MLH) models have gained traction as fast approximations of electronic structures such as orbitals and electron densities, while also enabling direct evaluation of energies and forces from their predictions. However, despite their physical grounding, existing Hamiltonian models are evaluated mainly by reconstruction metrics, leaving it unclear how well they perform as energy-force predictors. We address this gap with a benchmark that computes energies and forces directly from predicted Hamiltonians. Within this framework, we propose QHFlow2, a state-of-the-art Hamiltonian model with an SO(2)-equivariant backbone and a two-stage edge update. QHFlow2 achieves 40% lower Hamiltonian error than the previous best model with fewer parameters. Under direct evaluation on MD17/rMD17, it is the first Hamiltonian model to reach NequIP-level force accuracy while achieving up to 20times lower energy MAE. On QH9, QHFlow2 reduces energy error by up to 20times compared to MACE. Finally, we demonstrate that QHFlow2 exhibits consistent scaling behavior with respect to model capacity and data, and that improvements in Hamiltonian accuracy effectively translate into more accurate energy and force computations.

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

Despite remarkable progress in autoregressive language models, alternative generative paradigms beyond left-to-right generation are still being actively explored. Discrete diffusion models, with the capacity for parallel generation, have recently emerged as a promising alternative. Unfortunately, these models still underperform the autoregressive counterparts, with the performance gap increasing when reducing the number of sampling steps. Our analysis reveals that this degradation is a consequence of an imperfect approximation used by diffusion models. In this work, we propose Energy-based Diffusion Language Model (EDLM), an energy-based model operating at the full sequence level for each diffusion step, introduced to improve the underlying approximation used by diffusion models. More specifically, we introduce an EBM in a residual form, and show that its parameters can be obtained by leveraging a pretrained autoregressive model or by finetuning a bidirectional transformer via noise contrastive estimation. We also propose an efficient generation algorithm via parallel important sampling. Comprehensive experiments on language modeling benchmarks show that our model can consistently outperform state-of-the-art diffusion models by a significant margin, and approaches autoregressive models' perplexity. We further show that, without any generation performance drop, our framework offers a 1.3times sampling speedup over existing diffusion models.

Graph-based recommender systems have achieved remarkable effectiveness by modeling high-order interactions between users and items. However, such approaches are significantly undermined by popularity bias, which distorts the interaction graph's structure, referred to as topology bias. This leads to overrepresentation of popular items, thereby reinforcing biases and fairness issues through the user-system feedback loop. Despite attempts to study this effect, most prior work focuses on the embedding or gradient level bias, overlooking how topology bias fundamentally distorts the message passing process itself. We bridge this gap by providing an empirical and theoretical analysis from a Dirichlet energy perspective, revealing that graph message passing inherently amplifies topology bias and consistently benefits highly connected nodes. To address these limitations, we propose Test-time Simplicial Propagation (TSP), which extends message passing to higher-order simplicial complexes. By incorporating richer structures beyond pairwise connections, TSP mitigates harmful topology bias and substantially improves the representation and recommendation of long-tail items during inference. Extensive experiments across five real-world datasets demonstrate the superiority of our approach in mitigating topology bias and enhancing recommendation quality.

Learning image classification and image generation using the same set of network parameters is a challenging problem. Recent advanced approaches perform well in one task often exhibit poor performance in the other. This work introduces an energy-based classifier and generator, namely EGC, which can achieve superior performance in both tasks using a single neural network. Unlike a conventional classifier that outputs a label given an image (i.e., a conditional distribution p(y|x)), the forward pass in EGC is a classifier that outputs a joint distribution p(x,y), enabling an image generator in its backward pass by marginalizing out the label y. This is done by estimating the energy and classification probability given a noisy image in the forward pass, while denoising it using the score function estimated in the backward pass. EGC achieves competitive generation results compared with state-of-the-art approaches on ImageNet-1k, CelebA-HQ and LSUN Church, while achieving superior classification accuracy and robustness against adversarial attacks on CIFAR-10. This work represents the first successful attempt to simultaneously excel in both tasks using a single set of network parameters. We believe that EGC bridges the gap between discriminative and generative learning.

Reliable anomaly detection in photovoltaic (PV) modules is critical for maintaining solar energy efficiency. However, developing robust computer vision models for PV inspection is constrained by the scarcity of large-scale, diverse, and balanced datasets. This study introduces PV-DDPM, a spatially conditioned denoising diffusion probabilistic model that generates anomalous electroluminescence (EL) images across four PV cell types: multi-crystalline silicon (multi-c-Si), mono-crystalline silicon (mono-c-Si), half-cut multi-c-Si, and interdigitated back contact (IBC) with dogbone interconnect. PV-DDPM enables controlled synthesis of single-defect and multi-defect scenarios by conditioning on binary masks representing structural features and defect positions. To the best of our knowledge, this is the first framework that jointly models multiple PV cell types while supporting simultaneous generation of diverse anomaly types. We also introduce E-SCDD, an enhanced version of the SCDD dataset, comprising 1,000 pixel-wise annotated EL images spanning 30 semantic classes, and 1,768 unlabeled synthetic samples. Quantitative evaluation shows our generated images achieve a Fréchet Inception Distance (FID) of 4.10 and Kernel Inception Distance (KID) of 0.0023 pm 0.0007 across all categories. Training the vision--language anomaly detection model AA-CLIP on E-SCDD, compared to the SCDD dataset, improves pixel-level AUC and average precision by 1.70 and 8.34 points, respectively.

The efficacy of diffusion models in generating a spectrum of data modalities, including images, text, and videos, has spurred inquiries into their utility in molecular generation, yielding significant advancements in the field. However, the molecular generation process with diffusion models involves multiple autoregressive steps over a finite time horizon, leading to exposure bias issues inherently. To address the exposure bias issue, we propose a training framework named GapDiff. The core idea of GapDiff is to utilize model-predicted conformations as ground truth probabilistically during training, aiming to mitigate the data distributional disparity between training and inference, thereby enhancing the affinity of generated molecules. We conduct experiments using a 3D molecular generation model on the CrossDocked2020 dataset, and the vina energy and diversity demonstrate the potency of our framework with superior affinity. GapDiff is available at https://github.com/HUGHNew/gapdiff.

Modern neural networks demonstrate state-of-the-art performance on numerous existing benchmarks; however, their high computational requirements and energy consumption prompt researchers to seek more efficient solutions for real-world deployment. Logic gate networks (LGNs) learns a large network of logic gates for efficient image classification. However, learning a network that can solve a simple problem like CIFAR-10 can take days to weeks to train. Even then, almost half of the network remains unused, causing a discretization gap. This discretization gap hinders real-world deployment of LGNs, as the performance drop between training and inference negatively impacts accuracy. We inject Gumbel noise with a straight-through estimator during training to significantly speed up training, improve neuron utilization, and decrease the discretization gap. We theoretically show that this results from implicit Hessian regularization, which improves the convergence properties of LGNs. We train networks 4.5 times faster in wall-clock time, reduce the discretization gap by 98%, and reduce the number of unused gates by 100%.

The key challenge in advancing multivalent-ion batteries lies in finding suitable intercalation hosts. Open-tunnel oxides, featuring one-dimensional channels or nanopores, show promise for enabling effective ion transport. However, the vast range of compositional possibilities renders traditional experimental and quantum-based methods impractical for large-scale studies. This work presents a generative AI framework that uses the Crystal Diffusion Variational Autoencoder (CDVAE) and a fine-tuned Large Language Model (LLM) to expedite the discovery of stable open-tunneled oxide materials for multivalent-ion batteries. By combining machine learning with data mining techniques, five promising transition metal oxide (TMO) structures are generated. These structures, known for forming open-tunnel oxide frameworks, are structurally validated through Density Functional Theory (DFT). The results show that the generated structures have lower formation energies compared to similar compositions in the Materials Project (MP) database, indicating improved thermodynamic stability. Additionally, the graph-based M3GNet model is employed to relax further generated structures, providing a more computationally efficient alternative to DFT. Machine learning-based predictions of formation energy, band gap, and energy above the hull refine the selection process, leading to the identification of materials with significant potential for real-world battery applications. This research demonstrates the power of generative AI in rapidly exploring the vast chemical space of TMOs, offering a new approach to discovering stable open-tunnel oxides for multivalent-ion batteries. The results highlight the potential of this approach to contribute to more sustainable energy storage technologies, addressing the growing concerns surrounding the scarcity of lithium.

The joint transmit and pinching beamforming design for spectral efficiency (SE) and energy efficiency (EE) tradeoff in pinching-antenna systems (PASS) is proposed. Both PASS-enabled single- and multi-user communications are considered. In the single-user scenario, it is proved that the optimal pinching antenna (PA) positions are independent of the transmit beamforming. Based on this insight, a two-stage joint beamforming design is proposed. Specifically, in the first stage, an iterative closed-form refinement (ICR) scheme is proposed to align the phases of the received signals, based on which a PA placement framework is proposed. In the second stage, the closed-form solution for the optimal transmit beamformer is derived given the optimal PA positions. In the multi-user scenario, an alternating optimization (AO)-based joint beamforming design is proposed to balance the SE-EE performance while taking the quality-of-service (QoS) requirements into account. It is proved that the proposed AO-based algorithm is guaranteed to converge when no constraints are violated in PA placement subproblem. Numerical results demonstrate that: 1) the proposed algorithms significantly improve joint SE-EE performance with fast convergence speed; 2) the SE-EE tradeoff regime gap between PASS and conventional multi-antenna system widens as the number of PAs and service coverage increase.

Scaling dense retrievers to larger large language model (LLM) backbones has been a dominant strategy for improving their retrieval effectiveness. However, this has substantial cost implications: larger backbones require more expensive hardware (e.g. GPUs with more memory) and lead to higher indexing and querying costs (latency, energy consumption). In this paper, we challenge this paradigm by introducing PromptPRF, a feature-based pseudo-relevance feedback (PRF) framework that enables small LLM-based dense retrievers to achieve effectiveness comparable to much larger models. PromptPRF uses LLMs to extract query-independent, structured and unstructured features (e.g., entities, summaries, chain-of-thought keywords, essay) from top-ranked documents. These features are generated offline and integrated into dense query representations via prompting, enabling efficient retrieval without additional training. Unlike prior methods such as GRF, which rely on online, query-specific generation and sparse retrieval, PromptPRF decouples feedback generation from query processing and supports dense retrievers in a fully zero-shot setting. Experiments on TREC DL and BEIR benchmarks demonstrate that PromptPRF consistently improves retrieval effectiveness and offers favourable cost-effectiveness trade-offs. We further present ablation studies to understand the role of positional feedback and analyse the interplay between feature extractor size, PRF depth, and model performance. Our findings demonstrate that with effective PRF design, scaling the retriever is not always necessary, narrowing the gap between small and large models while reducing inference cost.

Visual motion processing is essential for humans to perceive and interact with dynamic environments. Despite extensive research in cognitive neuroscience, image-computable models that can extract informative motion flow from natural scenes in a manner consistent with human visual processing have yet to be established. Meanwhile, recent advancements in computer vision (CV), propelled by deep learning, have led to significant progress in optical flow estimation, a task closely related to motion perception. Here we propose an image-computable model of human motion perception by bridging the gap between biological and CV models. Specifically, we introduce a novel two-stages approach that combines trainable motion energy sensing with a recurrent self-attention network for adaptive motion integration and segregation. This model architecture aims to capture the computations in V1-MT, the core structure for motion perception in the biological visual system, while providing the ability to derive informative motion flow for a wide range of stimuli, including complex natural scenes. In silico neurophysiology reveals that our model's unit responses are similar to mammalian neural recordings regarding motion pooling and speed tuning. The proposed model can also replicate human responses to a range of stimuli examined in past psychophysical studies. The experimental results on the Sintel benchmark demonstrate that our model predicts human responses better than the ground truth, whereas the state-of-the-art CV models show the opposite. Our study provides a computational architecture consistent with human visual motion processing, although the physiological correspondence may not be exact.

Unsupervised domain adaptation has recently emerged as an effective paradigm for generalizing deep neural networks to new target domains. However, there is still enormous potential to be tapped to reach the fully supervised performance. In this paper, we present a novel active learning strategy to assist knowledge transfer in the target domain, dubbed active domain adaptation. We start from an observation that energy-based models exhibit free energy biases when training (source) and test (target) data come from different distributions. Inspired by this inherent mechanism, we empirically reveal that a simple yet efficient energy-based sampling strategy sheds light on selecting the most valuable target samples than existing approaches requiring particular architectures or computation of the distances. Our algorithm, Energy-based Active Domain Adaptation (EADA), queries groups of target data that incorporate both domain characteristic and instance uncertainty into every selection round. Meanwhile, by aligning the free energy of target data compact around the source domain via a regularization term, domain gap can be implicitly diminished. Through extensive experiments, we show that EADA surpasses state-of-the-art methods on well-known challenging benchmarks with substantial improvements, making it a useful option in the open world. Code is available at https://github.com/BIT-DA/EADA.

Materials combining both a high refractive index and a wide band gap are of great interest for optoelectronic and sensor applications. However, these two properties are typically described by an inverse correlation with high refractive index appearing in small gap materials and vice-versa. Here, we conduct a first-principles high-throughput study on more than 4000 semiconductors (with a special focus on oxides). Our data confirm the general inverse trend between refractive index and band gap but interesting outliers are also identified. The data are then analyzed through a simple model involving two main descriptors: the average optical gap and the effective frequency. The former can be determined directly from the electronic structure of the compounds, but the latter cannot. This calls for further analysis in order to obtain a predictive model. Nonetheless, it turns out that the negative effect of a large band gap on the refractive index can counterbalanced in two ways: (i) by limiting the difference between the direct band gap and the average optical gap which can be realized by a narrow distribution in energy of the optical transitions and (ii) by increasing the effective frequency which can be achieved through either a high number of transitions from the top of the valence band to the bottom of the conduction or a high average probability for these transitions. Focusing on oxides, we use our data to investigate how the chemistry influences this inverse relationship and rationalize why certain classes of materials would perform better. Our findings can be used to search for new compounds in many optical applications both in the linear and non-linear regime (waveguides, optical modulators, laser, frequency converter, etc.).

The transition towards carbon-neutral chemical production is challenging due to the fundamental reliance of the chemical sector on petrochemical feedstocks. Electrolysis-based manufacturing, powered by renewables, is a rapidly evolving technology that might be capable of drastically reducing CO2 emissions from the chemical sector. However, will it be possible to scale up electrolysis systems to the extent necessary to entirely decarbonize all chemical plants? Applying a forward-looking scenario, this perspective estimates how much energy will be needed to power full-scale electrolysis based chemical manufacturing by 2050. A significant gap is identified between the currently planned renewable energy expansion and the energy input necessary to electrify the chemical production: at minimum, the energy required for production of hydrogen and electrolysis of CO2 corresponds to > 50% of all renewable energy that is planned to be available. To cover this gap, strategies enabling a meaningful reduction of the energy input to electrolysis are being discussed from the perspective of both a single electrolysis system and an integrated electro-plant. Several scale-up oriented research priorities are formulated to underpin timely development and commercial availability of described technologies, as well as to explore synergies and support further growth of the renewable energy sector, essential to realize described paradigm shift in chemical manufacturing.

Neural quantum states (NQS) provide a flexible and scalable framework for approximating quantum many-body wavefunctions. Among NQS parameterizations, autoregressive models are especially attractive because they enable exact, independent sampling from the Born distribution, avoiding the autocorrelation and mixing issues of Markov chain methods. Yet their optimization remains comparatively underexplored: Adam is a scalable method but ignores function space geometry, while stochastic reconfiguration is principled but costly and numerically fragile in large models. To address this gap, we show that variational energy minimization can be viewed as an advantage policy-gradient problem over the Born distribution, motivating trust-region optimization for NQS training. We introduce Proximal Wavefunction Optimization (PWO), a principled trust-region algorithm that clips probability-ratio changes in the amplitude channel and phase increments in the phase channel. PWO avoids explicit matrix inversion, reuses samples across multiple updates, and combines the scalability of first-order optimization with theoretical guarantees. Across Ising and frustrated J_1-J_2 one- and two-dimensional spin systems, PWO improves stability and wall-clock convergence over Adam, minSR, and SPRING. Finally, we fine-tune a 1.5B-parameter RWKV-7 model, demonstrating NQS optimization at a scale over three orders of magnitude beyond prior work.

The transformative power of AI is undeniable - but as user adoption accelerates, so does the need to understand and mitigate the environmental impact of AI serving. However, no studies have measured AI serving environmental metrics in a production environment. This paper addresses this gap by proposing and executing a comprehensive methodology for measuring the energy usage, carbon emissions, and water consumption of AI inference workloads in a large-scale, AI production environment. Our approach accounts for the full stack of AI serving infrastructure - including active AI accelerator power, host system energy, idle machine capacity, and data center energy overhead. Through detailed instrumentation of Google's AI infrastructure for serving the Gemini AI assistant, we find the median Gemini Apps text prompt consumes 0.24 Wh of energy - a figure substantially lower than many public estimates. We also show that Google's software efficiency efforts and clean energy procurement have driven a 33x reduction in energy consumption and a 44x reduction in carbon footprint for the median Gemini Apps text prompt over one year. We identify that the median Gemini Apps text prompt uses less energy than watching nine seconds of television (0.24 Wh) and consumes the equivalent of five drops of water (0.26 mL). While these impacts are low compared to other daily activities, reducing the environmental impact of AI serving continues to warrant important attention. Towards this objective, we propose that a comprehensive measurement of AI serving environmental metrics is critical for accurately comparing models, and to properly incentivize efficiency gains across the full AI serving stack.

The growing computational and memory demands of the Key-Value (KV) cache significantly limit the ability of Large Language Models (LLMs). While KV merging has emerged as a promising solution, existing methods that rely on empirical observations of KV asymmetry and gradient-based Hessian approximations lack a theoretical foundation and incur suboptimal compression and inference overhead. To bridge these gaps, we establish a theoretical framework that characterizes this asymmetry through the spectral energy distribution of projection weights, demonstrating that concentrated spectra in Query/Key weights induce feature homogeneity, whereas dispersed spectra in Value weights preserve heterogeneity. Then, we introduce KVSlimmer, an efficient algorithm that captures exact Hessian information through a mathematically exact formulation, and derives a closed-form solution utilizing only forward-pass variables, resulting in a gradient-free approach that is both memory- and time-efficient. Extensive experiments across various models and benchmarks demonstrate that KVSlimmer consistently outperforms SOTA methods. For instance, on Llama3.1-8B-Instruct, it improves the LongBench average score by 0.92 while reducing memory costs and latency by 29% and 28%, respectively.Code is available at https://github.com/lianjunl13-sudo/KVSlimmer.

Transformer architectures have dramatically advanced representation learning and inference in deep models through self-attention mechanisms. In parallel,associative memory (AM) frameworks map representations onto energy landscapes, offering interpretable retrieval mechanisms. However, their continuous-time inference dynamics lack the biological plausibility of classical Continuous Attractor Neural Networks (CANNs). To bridge this gap, we propose Controlled Dynamics Attractor Transformer (CDAT), which couples a mixture von Mises-Fisher (Mo-vMF) attention energy with a Hopfield refinement energy, while augmenting energy descent with a CANN-inspired excitation-inhibition modulation. CDAT instantiates a topology-constrained dynamical system whose couplings encode relational structure among tokens, thereby linking attractor-style dynamics to modern energy-based attention. We further provide a constructive dissipation analysis to formally establish their controlled inference dynamics. Benefiting from these robust and structured dynamics, CDAT achieves state-of-the-art performance across multiple benchmarks in graph anomaly detection and graph classification.

Recent advancements in Large Language Models (LLMs) have significantly catalyzed table-based question answering (TableQA). However, existing TableQA benchmarks often overlook the intricacies of industrial scenarios, which are characterized by multi-table structures, nested headers, and massive scales. These environments demand robust table reasoning through deep structured inference, presenting a significant challenge that remains inadequately addressed by current methodologies. To bridge this gap, we present ReasonTabQA, a large-scale bilingual benchmark encompassing 1,932 tables across 30 industry domains such as energy and automotive. ReasonTabQA provides high-quality annotations for both final answers and explicit reasoning chains, supporting both thinking and no-thinking paradigms. Furthermore, we introduce TabCodeRL, a reinforcement learning method that leverages table-aware verifiable rewards to guide the generation of logical reasoning paths. Extensive experiments on ReasonTabQA and 4 TableQA datasets demonstrate that while TabCodeRL yields substantial performance gains on open-source LLMs, the persistent performance gap on ReasonTabQA underscores the inherent complexity of real-world industrial TableQA.

In multi-person pose estimation actors can be heavily occluded, even become fully invisible behind another person. While temporal methods can still predict a reasonable estimation for a temporarily disappeared pose using past and future frames, they exhibit large errors nevertheless. We present an energy minimization approach to generate smooth, valid trajectories in time, bridging gaps in visibility. We show that it is better than other interpolation based approaches and achieves state of the art results. In addition, we present the synthetic MuCo-Temp dataset, a temporal extension of the MuCo-3DHP dataset. Our code is made publicly available.

In diffraction-based crystal structure analysis, thermal ellipsoids, quantified via Anisotropic Displacement Parameters (ADPs), are critical yet challenging to determine. ADPs capture atomic vibrations, reflecting thermal and structural properties, but traditional computation is often expensive. This paper introduces CartNet, a novel graph neural network (GNN) for efficiently predicting crystal properties by encoding atomic geometry into Cartesian coordinates alongside the crystal temperature. CartNet integrates a neighbour equalization technique to emphasize covalent and contact interactions, and a Cholesky-based head to ensure valid ADP predictions. We also propose a rotational SO(3) data augmentation strategy during training to handle unseen orientations. An ADP dataset with over 200,000 experimental crystal structures from the Cambridge Structural Database (CSD) was curated to validate the approach. CartNet significantly reduces computational costs and outperforms existing methods in ADP prediction by 10.87%, while delivering a 34.77% improvement over theoretical approaches. We further evaluated CartNet on other datasets covering formation energy, band gap, total energy, energy above the convex hull, bulk moduli, and shear moduli, achieving 7.71% better results on the Jarvis Dataset and 13.16% on the Materials Project Dataset. These gains establish CartNet as a state-of-the-art solution for diverse crystal property predictions. Project website and online demo: https://www.ee.ub.edu/cartnet

The costs of training frontier AI models have grown dramatically in recent years, but there is limited public data on the magnitude and growth of these expenses. This paper develops a detailed cost model to address this gap, estimating training costs using three approaches that account for hardware, energy, cloud rental, and staff expenses. The analysis reveals that the amortized cost to train the most compute-intensive models has grown precipitously at a rate of 2.4x per year since 2016 (95% CI: 2.0x to 3.1x). For key frontier models, such as GPT-4 and Gemini, the most significant expenses are AI accelerator chips and staff costs, each costing tens of millions of dollars. Other notable costs include server components (15-22%), cluster-level interconnect (9-13%), and energy consumption (2-6%). If the trend of growing development costs continues, the largest training runs will cost more than a billion dollars by 2027, meaning that only the most well-funded organizations will be able to finance frontier AI models.

Monocular Depth Estimation (MDE) has emerged as a pivotal task in computer vision, supporting numerous real-world applications. However, deploying accurate depth estimation models on resource-limited edge devices, especially Application-Specific Integrated Circuits (ASICs), is challenging due to the high computational and memory demands. Recent advancements in foundational depth estimation deliver impressive results but further amplify the difficulty of deployment on ASICs. To address this, we propose QuartDepth which adopts post-training quantization to quantize MDE models with hardware accelerations for ASICs. Our approach involves quantizing both weights and activations to 4-bit precision, reducing the model size and computation cost. To mitigate the performance degradation, we introduce activation polishing and compensation algorithm applied before and after activation quantization, as well as a weight reconstruction method for minimizing errors in weight quantization. Furthermore, we design a flexible and programmable hardware accelerator by supporting kernel fusion and customized instruction programmability, enhancing throughput and efficiency. Experimental results demonstrate that our framework achieves competitive accuracy while enabling fast inference and higher energy efficiency on ASICs, bridging the gap between high-performance depth estimation and practical edge-device applicability. Code: https://github.com/shawnricecake/quart-depth

Dissipation is a common occurrence in real-world systems and is generally considered to be detrimental to transport. In this study, we examine the transport properties of a narrow quantum anomalous Hall system with dissipation applied on one edge. When the Fermi level resides within the hybridization gap, we find that while transport is suppressed on one edge, it is significantly enhanced on the other. We reveal that this enhancement arises from dissipation-induced gap closure, which is deeply rooted in the point gap topology of the system, resulting in a reduction of the decaying coefficient. When the dissipation is very large, we find that the low-energy physics is nearly indistinguishable from a narrower system, whose dissipation amplitude is inversely proportional to that of the original one. To get more physical intuition, we demonstrate that the low-energy physics can be well captured by a pair of coupled counter-propagating chiral edge states, one of which has a modified group velocity and an effective dissipation. We also briefly discuss the possible experimental realizations of this enhanced unidirectional transport.

We present a technique for translating a black-box machine-learned classifier operating on a high-dimensional input space into a small set of human-interpretable observables that can be combined to make the same classification decisions. We iteratively select these observables from a large space of high-level discriminants by finding those with the highest decision similarity relative to the black box, quantified via a metric we introduce that evaluates the relative ordering of pairs of inputs. Successive iterations focus only on the subset of input pairs that are misordered by the current set of observables. This method enables simplification of the machine-learning strategy, interpretation of the results in terms of well-understood physical concepts, validation of the physical model, and the potential for new insights into the nature of the problem itself. As a demonstration, we apply our approach to the benchmark task of jet classification in collider physics, where a convolutional neural network acting on calorimeter jet images outperforms a set of six well-known jet substructure observables. Our method maps the convolutional neural network into a set of observables called energy flow polynomials, and it closes the performance gap by identifying a class of observables with an interesting physical interpretation that has been previously overlooked in the jet substructure literature.

The European Union has committed to reducing greenhouse gas emissions 55% below 1990 levels by 2030, but whether current trends are compatible with this ambition remains uncertain. We apply deep learning to high-resolution socioeconomic and sectoral data across EU27 member states till 2023 to project sectoral CO_2 trajectories under current trends, extrapolating observed sectoral momentum without assuming changes in the pace or effectiveness of the policy environment beyond what is already reflected in historical data. We project that EU27 emissions will exceed the 2030 target by 35% (620 Mt CO_2 shortfall), with only a small minority of countries on trajectories consistent with the bloc's commitments. While the Power sector achieves target-consistent reductions driven by the renewable transition, Mobility shows minimal progress and accounts for over a third of total emissions by 2030, reflecting a structural inertia across member states rather than geographically concentrated lag. Our findings indicate that substantial additional intervention is required to close Europe's ambition-implementation gap, and call for establishing up-to-date energy information in Europe.

Recent advancements in graph neural networks (GNNs) have significantly enhanced the prediction of material properties by modeling crystal structures as graphs. However, GNNs often struggle to capture global structural characteristics, such as crystal systems, limiting their predictive performance. To overcome this issue, we propose CAST, a cross-attention-based multimodal model that integrates graph representations with textual descriptions of materials, effectively preserving critical structural and compositional information. Unlike previous approaches, such as CrysMMNet and MultiMat, which rely on aggregated material-level embeddings, CAST leverages cross-attention mechanisms to combine fine-grained graph node-level and text token-level features. Additionally, we introduce a masked node prediction pretraining strategy that further enhances the alignment between node and text embeddings. Our experimental results demonstrate that CAST outperforms existing baseline models across four key material properties-formation energy, band gap, bulk modulus, and shear modulus-with average relative MAE improvements ranging from 10.2% to 35.7%. Analysis of attention maps confirms the importance of pretraining in effectively aligning multimodal representations. This study underscores the potential of multimodal learning frameworks for developing more accurate and globally informed predictive models in materials science.

Developing accurate, transferable and computationally inexpensive machine learning models can rapidly accelerate the discovery and development of new materials. Some of the major challenges involved in developing such models are, (i) limited availability of materials data as compared to other fields, (ii) lack of universal descriptor of materials to predict its various properties. The limited availability of materials data can be addressed through transfer learning, while the generic representation was recently addressed by Xie and Grossman [1], where they developed a crystal graph convolutional neural network (CGCNN) that provides a unified representation of crystals. In this work, we develop a new model (MT-CGCNN) by integrating CGCNN with transfer learning based on multi-task (MT) learning. We demonstrate the effectiveness of MT-CGCNN by simultaneous prediction of various material properties such as Formation Energy, Band Gap and Fermi Energy for a wide range of inorganic crystals (46774 materials). MT-CGCNN is able to reduce the test error when employed on correlated properties by upto 8%. The model prediction has lower test error compared to CGCNN, even when the training data is reduced by 10%. We also demonstrate our model's better performance through prediction of end user scenario related to metal/non-metal classification. These results encourage further development of machine learning approaches which leverage multi-task learning to address the aforementioned challenges in the discovery of new materials. We make MT-CGCNN's source code available to encourage reproducible research.

In a two-band superconductor, two qualitatively different fluctuation modes related to the gap modules contribute to free energy and heat capacity, in addition to the phase fluctuations. The first mode has divergent temperature behaviour since it accounts for the critical fluctuations around the phase transition point, Tc, along with pseudo-critical ones associated with former instability of the weaker-superconductivity component. The involvement of these two factors, competing under interband interaction, results in the Ginzburg number which increases with Tc non-monotonically, allowing the reduction up to 75%. This makes fluctuations effective for revealing additional superconducting component in the system. The second mode does not diverge, but has a jump at Tc, defined uniquely by the strength of interband interaction. This mode contributes fundamentally beyond critical domain.

Large Language Models (LLMs) demonstrate remarkable capabilities, yet their inability to maintain persistent memory in long contexts limits their effectiveness as autonomous agents in long-term interactions. While existing memory systems have made progress, their reliance on arbitrary granularity for defining the basic memory unit and passive, rule-based mechanisms for knowledge extraction limits their capacity for genuine learning and evolution. To address these foundational limitations, we present Nemori, a novel self-organizing memory architecture inspired by human cognitive principles. Nemori's core innovation is twofold: First, its Two-Step Alignment Principle, inspired by Event Segmentation Theory, provides a principled, top-down method for autonomously organizing the raw conversational stream into semantically coherent episodes, solving the critical issue of memory granularity. Second, its Predict-Calibrate Principle, inspired by the Free-energy Principle, enables the agent to proactively learn from prediction gaps, moving beyond pre-defined heuristics to achieve adaptive knowledge evolution. This offers a viable path toward handling the long-term, dynamic workflows of autonomous agents. Extensive experiments on the LoCoMo and LongMemEval benchmarks demonstrate that Nemori significantly outperforms prior state-of-the-art systems, with its advantage being particularly pronounced in longer contexts.

We consider the effect of spin-orbit coupling on a two-dimensional Kondo Lattice model, in which conduction electrons are antiferromagnetically coupled to a Yao-Lee spin liquid. When a Rashba spin-orbit interaction and a nearest-neighbor Kondo interaction is introduced, the low-energy Majorana bands become gapped and develop Chern numbers, protecting unidirectionally propagating Majorana edge modes. Our model describes a chiral topological superconductor with fractionalized charge-e order parameter and spontaneously broken time-reversal symmetry, which may be of interest for certain heavy fermion superconductors, such as UTe_2.

Driven by the progress in efficient embedded processing, there is an accelerating trend toward running machine learning models directly on wearable Brain-Machine Interfaces (BMIs) to improve portability and privacy and maximize battery life. However, achieving low latency and high classification performance remains challenging due to the inherent variability of electroencephalographic (EEG) signals across sessions and the limited onboard resources. This work proposes a comprehensive BMI workflow based on a CNN-based Continual Learning (CL) framework, allowing the system to adapt to inter-session changes. The workflow is deployed on a wearable, parallel ultra-low power BMI platform (BioGAP). Our results based on two in-house datasets, Dataset A and Dataset B, show that the CL workflow improves average accuracy by up to 30.36% and 10.17%, respectively. Furthermore, when implementing the continual learning on a Parallel Ultra-Low Power (PULP) microcontroller (GAP9), it achieves an energy consumption as low as 0.45mJ per inference and an adaptation time of only 21.5ms, yielding around 25h of battery life with a small 100mAh, 3.7V battery on BioGAP. Our setup, coupled with the compact CNN model and on-device CL capabilities, meets users' needs for improved privacy, reduced latency, and enhanced inter-session performance, offering good promise for smart embedded real-world BMIs.

Inverse design of solid-state materials with desired properties represents a formidable challenge in materials science. Although recent generative models have demonstrated potential, their adoption has been hindered by limitations such as inefficiency, architectural constraints and restricted open-source availability. The representation of crystal structures using the SLICES (Simplified Line-Input Crystal-Encoding System) notation as a string of characters enables the use of state-of-the-art natural language processing models, such as Transformers, for crystal design. Drawing inspiration from the success of GPT models in generating coherent text, we trained a generative Transformer on the next-token prediction task to generate solid-state materials with targeted properties. We demonstrate MatterGPT's capability to generate de novo crystal structures with targeted single properties, including both lattice-insensitive (formation energy) and lattice-sensitive (band gap) properties. Furthermore, we extend MatterGPT to simultaneously target multiple properties, addressing the complex challenge of multi-objective inverse design of crystals. Our approach showcases high validity, uniqueness, and novelty in generated structures, as well as the ability to generate materials with properties beyond the training data distribution. This work represents a significant step forward in computational materials discovery, offering a powerful and open tool for designing materials with tailored properties for various applications in energy, electronics, and beyond.

Preparing the ground state of a given Hamiltonian and estimating its ground energy are important but computationally hard tasks. However, given some additional information, these problems can be solved efficiently on a quantum computer. We assume that an initial state with non-trivial overlap with the ground state can be efficiently prepared, and the spectral gap between the ground energy and the first excited energy is bounded from below. With these assumptions we design an algorithm that prepares the ground state when an upper bound of the ground energy is known, whose runtime has a logarithmic dependence on the inverse error. When such an upper bound is not known, we propose a hybrid quantum-classical algorithm to estimate the ground energy, where the dependence of the number of queries to the initial state on the desired precision is exponentially improved compared to the current state-of-the-art algorithm proposed in [Ge et al. 2019]. These two algorithms can then be combined to prepare a ground state without knowing an upper bound of the ground energy. We also prove that our algorithms reach the complexity lower bounds by applying it to the unstructured search problem and the quantum approximate counting problem.

Modern materials science has historically been founded on combining restricted subsets of the periodic table, favoring high-purity, few-element systems. However, the demands of an emerging circular economy, together with the need to understand materials behavior under planetary and industrial extremes, increasingly require mastering Mendeleev materials - chemically and structurally complex systems that span large portions of the periodic table. In these regimes, current universal machine-learning interatomic potentials often fail, largely due to systematic gaps in traditional training datasets that heavily emphasize low-energy, near-equilibrium structures. We address this limitation by introducing a chemistry-agnostic, information-entropy-maximization protocol for data generation. By decoupling structural sampling from thermodynamic bias, our approach provides a robust physical prior for atomic interactions across the entire periodic table, including regimes far from equilibrium and under extreme conditions. Training a Graph Atomic Cluster Expansion (GRACE) model on the resulting statistically maximized entropy (SMAX) dataset yields markedly improved robustness across a range of stringent benchmarks. These include large-strain phase transformations in tin, defect evolution in tungsten-based alloys, and catalytic reaction barrier prediction. More broadly, our approach establishes a scalable and principled methodology for navigating the vast chemical and configurational space relevant to future materials design. It enables a paradigm of discovery by simulation in which unbiased sampling protocols autonomously resolve emergent structures in multi-elemental mixtures-such as systems containing the nine most abundant elements in the Earth's crust-without reliance on a priori chemical assumptions.

The application of superconducting materials is becoming more and more widespread. Traditionally, the discovery of new superconducting materials relies on the experience of experts and a large number of "trial and error" experiments, which not only increases the cost of experiments but also prolongs the period of discovering new superconducting materials. In recent years, machine learning has been increasingly applied to materials science. Based on this, this manuscript proposes the use of XGBoost model to identify superconductors; the first application of deep forest model to predict the critical temperature of superconductors; the first application of deep forest to predict the band gap of materials; and application of a new sub-network model to predict the Fermi energy level of materials. Compared with our known similar literature, all the above algorithms reach state-of-the-art. Finally, this manuscript uses the above models to search the COD public dataset and identify 50 candidate superconducting materials with possible critical temperature greater than 90 K.

In many real-world applications, deep neural networks are retrained from scratch as a dataset grows in size. Given the computational expense for retraining networks, it has been argued that continual learning could make updating networks more efficient. An obstacle to achieving this goal is the stability gap, which refers to an observation that when updating on new data, performance on previously learned data degrades before recovering. Addressing this problem would enable learning new data with fewer network updates, resulting in increased computational efficiency. We study how to mitigate the stability gap. We test a variety of hypotheses to understand why the stability gap occurs. This leads us to discover a method that vastly reduces this gap. In large-scale class incremental learning experiments, we are able to significantly reduce the number of network updates needed for continual learning. Our work has the potential to advance the state-of-the-art in continual learning for real-world applications along with reducing the carbon footprint required to maintain updated neural networks.

Background: Deep learning models are typically trained using stochastic gradient descent or one of its variants. These methods update the weights using their gradient, estimated from a small fraction of the training data. It has been observed that when using large batch sizes there is a persistent degradation in generalization performance - known as the "generalization gap" phenomena. Identifying the origin of this gap and closing it had remained an open problem. Contributions: We examine the initial high learning rate training phase. We find that the weight distance from its initialization grows logarithmically with the number of weight updates. We therefore propose a "random walk on random landscape" statistical model which is known to exhibit similar "ultra-slow" diffusion behavior. Following this hypothesis we conducted experiments to show empirically that the "generalization gap" stems from the relatively small number of updates rather than the batch size, and can be completely eliminated by adapting the training regime used. We further investigate different techniques to train models in the large-batch regime and present a novel algorithm named "Ghost Batch Normalization" which enables significant decrease in the generalization gap without increasing the number of updates. To validate our findings we conduct several additional experiments on MNIST, CIFAR-10, CIFAR-100 and ImageNet. Finally, we reassess common practices and beliefs concerning training of deep models and suggest they may not be optimal to achieve good generalization.

Energy is now a critical ML computing resource. While measuring energy consumption and observing trends is a valuable first step, accurately understanding and diagnosing why those differences occur is crucial for optimization. To that end, we begin by presenting a large-scale measurement study of inference time and energy across the generative AI landscape with 46 models, 7 tasks, and 1,858 different configurations on NVIDIA H100 and B200 GPUs. Our empirical findings span order-of-magnitude variations: LLM task type can lead to 25times energy differences, video generation sometimes consumes more than 100times the energy of images, and GPU utilization differences can result in 3--5times energy differences. Based on our observations, we present a framework for reasoning about the underlying mechanisms that govern time and energy consumption. The essence is that time and energy are determined by latent metrics like memory and utilization, which are in turn affected by various factors across the algorithm, software, and hardware layers. Our framework also extends directly to throughput per watt, a critical metric for power-constrained datacenters.

In this work, we present a new approach for fast tracking on multiwire proportional chambers with neural networks. The tracking networks are developed and adapted for the first-level trigger at hadron collider experiments. We use Monte Carlo samples generated by Geant4 with a custom muon chamber, which resembles part of the thin gap chambers from the ATLAS experiment, for training and performance evaluations. The chamber has a total of seven gas gaps, where the first and last gas gaps are displaced by ~1.5 m. Each gas gap has 50 channels with a size of 18-20 mm. Two neural network models are developed and presented: a convolutional neural network and a neural network optimized for the detector configuration of this study. In the latter network, a convolution layer is provided for each of three groups formed from 2-3 gas gaps of the chamber, and the outputs are fed into multilayer perceptrons in sequence. Both networks are transformed into hardware description language and implemented in Virtex UltraScale+ FPGA. The angular resolution is 2 mrad, which is comparable to the maximum resolution of the detector estimated by the minimum chi2 method. The latency achieved by the implemented firmware is less than 100 ns, and the throughput rate is 160 MHz.

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.

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.

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.

Energy disaggregation estimates appliance-by-appliance electricity consumption from a single meter that measures the whole home's electricity demand. Recently, deep neural networks have driven remarkable improvements in classification performance in neighbouring machine learning fields such as image classification and automatic speech recognition. In this paper, we adapt three deep neural network architectures to energy disaggregation: 1) a form of recurrent neural network called `long short-term memory' (LSTM); 2) denoising autoencoders; and 3) a network which regresses the start time, end time and average power demand of each appliance activation. We use seven metrics to test the performance of these algorithms on real aggregate power data from five appliances. Tests are performed against a house not seen during training and against houses seen during training. We find that all three neural nets achieve better F1 scores (averaged over all five appliances) than either combinatorial optimisation or factorial hidden Markov models and that our neural net algorithms generalise well to an unseen house.

Motivated by baterryless IoT devices, we consider the following scheduling problem. The input includes n unit time jobs J = {J_1, ldots, J_n}, where each job J_i has a release time r_i, due date d_i, energy requirement e_i, and weight w_i. We consider time to be slotted; hence, all time related job values refer to slots. Let T=max_i{d_i}. The input also includes an h_t value for every time slot t (1 leq t leq T), which is the energy harvestable on that slot. Energy is harvested at time slots when no job is executed. The objective is to find a feasible schedule that maximizes the weight of the scheduled jobs. A schedule is feasible if for every job J_j in the schedule and its corresponding slot t_j, t_{j} neq t_{j'} if {j} j', r_j leq t_j leq d_j, and the available energy before t_j is at least e_j. To the best of our knowledge, we are the first to consider the theoretical aspects of this problem. In this work we show the following. (1) A polynomial time algorithm when all jobs have identical r_i, d_i and w_i. (2) A 1{2}-approximation algorithm when all jobs have identical w_i but arbitrary r_i and d_i. (3) An FPTAS when all jobs have identical r_i and d_i but arbitrary w_i. (4) Reductions showing that all the variants of the problem in which at least one of the attributes r_i, d_i, or w_i are not identical for all jobs are NP-Hard.

Variational Autoencoders (VAEs) frequently suffer from posterior collapse, a failure mode in which the approximate posterior converges to the prior, rendering the latent code uninformative. Despite extensive research, a unified account of why collapse occurs has remained an open question. We identify and formalize two logically independent but coupled causes. Gradient imbalance occurs when the decoder's reconstruction signal vanishes faster than the KL regularization pressure as the posterior widens. Information gap occurs when the stochastic sampling step discards a substantial fraction of the encoder's computed representation, attenuating decoder sensitivity and making collapse inexpensive. Both causes share the same collapse trajectory, and we show that the information gap is algebraically equivalent to mismatch between the aggregate posterior and the prior, unifying two pathologies. Subsequently, we introduce λ-VAE, which resolves both causes through a single modification to the reparameterization step: the sampling noise is scaled by per-dimension exponent, while the KL penalty retains the original posterior variance. This asymmetry shifts the stable training attractor away from the degenerate collapsed state, driving all latent dimensions toward the same equilibrium -- a mechanism we term variance equalization. A closed-form optimal exponent per dimension follows from a net information gain objective, with a single hyperparameter controlling the reconstruction-generation tradeoff. We validate on standard benchmarks (Binary MNIST, Binary Omniglot, CIFAR-10, CelebA-64), showing consistent reductions in collapsed dimensions, information capacity gains of up to 2.8times nats, and reconstruction quality improvements of up to +0.33 BPD.