Xuan Zhang

Xuan Zhang, Limei Wang, Jacob Helwig et al. · cambridge, mit

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This work aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science.

Zehao Dong, Weidong Cao, Muhan Zhang et al. · tsinghua

The electronic design automation of analog circuits has been a longstanding challenge in the integrated circuit field due to the huge design space and complex design trade-offs among circuit specifications. In the past decades, intensive research efforts have mostly been paid to automate the transistor sizing with a given circuit topology. By recognizing the graph nature of circuits, this paper presents a Circuit Graph Neural Network (CktGNN) that simultaneously automates the circuit topology generation and device sizing based on the encoder-dependent optimization subroutines. Particularly, CktGNN encodes circuit graphs using a two-level GNN framework (of nested GNN) where circuits are represented as combinations of subgraphs in a known subgraph basis. In this way, it significantly improves design efficiency by reducing the number of subgraphs to perform message passing. Nonetheless, another critical roadblock to advancing learning-assisted circuit design automation is a lack of public benchmarks to perform canonical assessment and reproducible research. To tackle the challenge, we introduce Open Circuit Benchmark (OCB), an open-sourced dataset that contains $10$K distinct operational amplifiers with carefully-extracted circuit specifications. OCB is also equipped with communicative circuit generation and evaluation capabilities such that it can help to generalize CktGNN to design various analog circuits by producing corresponding datasets. Experiments on OCB show the extraordinary advantages of CktGNN through representation-based optimization frameworks over other recent powerful GNN baselines and human experts' manual designs. Our work paves the way toward a learning-based open-sourced design automation for analog circuits. Our source code is available at \url{https://github.com/zehao-dong/CktGNN}.

Jacob Helwig, Xuan Zhang, Cong Fu et al.

We consider solving partial differential equations (PDEs) with Fourier neural operators (FNOs), which operate in the frequency domain. Since the laws of physics do not depend on the coordinate system used to describe them, it is desirable to encode such symmetries in the neural operator architecture for better performance and easier learning. While encoding symmetries in the physical domain using group theory has been studied extensively, how to capture symmetries in the frequency domain is under-explored. In this work, we extend group convolutions to the frequency domain and design Fourier layers that are equivariant to rotations, translations, and reflections by leveraging the equivariance property of the Fourier transform. The resulting $G$-FNO architecture generalizes well across input resolutions and performs well in settings with varying levels of symmetry. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

Chenfeng Zhao, Zehao Dong, Yixin Chen et al.

With the ever-growing popularity of Graph Neural Networks (GNNs), efficient GNN inference is gaining tremendous attention. Field-Programming Gate Arrays (FPGAs) are a promising execution platform due to their fine-grained parallelism, low-power consumption, reconfigurability, and concurrent execution. Even better, High-Level Synthesis (HLS) tools bridge the gap between the non-trivial FPGA development efforts and rapid emergence of new GNN models. In this paper, we propose GNNHLS, an open-source framework to comprehensively evaluate GNN inference acceleration on FPGAs via HLS, containing a software stack for data generation and baseline deployment, and FPGA implementations of 6 well-tuned GNN HLS kernels. We evaluate GNNHLS on 4 graph datasets with distinct topologies and scales. The results show that GNNHLS achieves up to 50.8x speedup and 423x energy reduction relative to the CPU baselines. Compared with the GPU baselines, GNNHLS achieves up to 5.16x speedup and 74.5x energy reduction.

Sheng Jin, Minghao Liu, Yunze Xiao et al.

Knowledge benchmarks for LLMs face three issues: scaling-driven designs that do not operationalize disciplinary representativeness; flat-payment annotation that permits lazy consensus; and unaudited ranking instability under bounded test budgets. We introduce KINA, an 899-item benchmark across 261 fine-grained disciplines, with two formal results. First, we cast representativeness as a coverage-style objective over expert-elicited anchors and operationalize disciplinary representativeness through a proxy, yielding a (1-1/e) greedy approximation (Proposition 1); the guarantee applies to the proxy, not to population representativeness. Second, we prove a bonus-on-bar tournament weakly FOSD-dominates flat payment in released-review quality, with incentive-compatibility threshold B > Delta C / Delta p_min (Theorem 1). Evaluating 42 models from 13 labs, the top model, Gemini-3.1-Pro-Preview, reaches 53.17%, followed by Claude-Opus-4.6 at 49.92% and GPT-5.4 at 48.55%, leaving substantial headroom below saturation. The full leaderboard shows a tiered structure rather than a smooth total order: a small frontier tier lies above 48%, a dense strong-model tier spans roughly 38-45%, and low-performing models remain only modestly above the 10% chance baseline. Tool augmentation adds up to 5.17 points across the five tool-use evaluations, with gains varying substantially across models. We report bootstrap ranking-stability statistics to make bounded-budget variance explicit and to discourage over-interpretation of adjacent ranks.

Arman Akbari, Ci Zhang, Arash Akbari et al.

World-action models (WAMs) jointly generate future video and robot actions through iterative diffusion, achieving strong performance on manipulation benchmarks but requiring tens of denoising steps, a cost that precludes real-time control. Step distillation has emerged as the natural remedy, but off-the-shelf methods break down in the joint video-action setting because video and action streams use different SNR-shifted noise schedules and reach training with substantially different marginal noise distributions, an asymmetry that single-modality distillation methods cannot accommodate. We introduce \textbf{Flash-WAM}, a modality-aware step-distillation framework inspired by consistency distillation that selects the consistency function for each modality to match its noise regime: a linear-gradient-scaling parametrization for the action stream's low-noise regime, paired with a variance-preserving parametrization for the video stream's high-noise regime, grounded in a structural analysis of the consistency-function family that characterizes the achievable gradient scaling under the consistency boundary condition. Instantiated on LingBot-VA, Flash-WAM compresses inference to a single step in each modality. On RoboTwin 2.0, this reduces per-chunk latency from $8.1$ seconds to $348$ ms on NVIDIA L40S, a $23{\times}$ speedup that enables real-time inference. Flash-WAM preserves task success on simulation benchmarks ($85.5\%$ RoboTwin 2.0, $95.7\%$ LIBERO) and substantially recovers real-world performance ($60\%$ average on a Unitree G1 humanoid robot), while naive consistency distillation drops to $24\%$ at the same step budget.

Weidong Cao, Mouhacine Benosman, Xuan Zhang et al. · tsinghua

The design automation of analog circuits is a longstanding challenge. This paper presents a reinforcement learning method enhanced by graph learning to automate the analog circuit parameter optimization at the pre-layout stage, i.e., finding device parameters to fulfill desired circuit specifications. Unlike all prior methods, our approach is inspired by human experts who rely on domain knowledge of analog circuit design (e.g., circuit topology and couplings between circuit specifications) to tackle the problem. By originally incorporating such key domain knowledge into policy training with a multimodal network, the method best learns the complex relations between circuit parameters and design targets, enabling optimal decisions in the optimization process. Experimental results on exemplary circuits show it achieves human-level design accuracy (99%) 1.5X efficiency of existing best-performing methods. Our method also shows better generalization ability to unseen specifications and optimality in circuit performance optimization. Moreover, it applies to design radio-frequency circuits on emerging semiconductor technologies, breaking the limitations of prior learning methods in designing conventional analog circuits.

Minglai Yang, Xinyan Velocity Yu, Pengyuan Li et al.

Document parsing and recognition are fundamental capabilities for vision-language models (VLMs) and document processing systems. However, existing Optical Character Recognition (OCR) and document parsing benchmarks are increasingly limited in coverage and difficulty: many focus on common document genres or uniformly sampled pages where modern parsers already perform strongly, while offering limited annotation for expert-domain structures such as chemical formula, music notation, complex tables, and cross-page layouts. We introduce Dr. DocBench, a difficulty-aware benchmark for expert-level document parsing. Built from a large-scale multilingual book corpus, Dr. DocBench spans 52 BISAC subject domains and selects challenging documents through parser-failure-based sampling, targeting cases where multiple state-of-the-art systems struggle. It contains 4,514 annotated pages from long documents averaging around 100 pages, with 65k high-quality page- and block-level annotations for layout, reading order, hierarchical relations, and domain-specific visual contents. Evaluations of pipeline-based parsers and general-purpose VLMs show that strong performance on existing benchmarks does not transfer to our expert-level document parsing. Our analysis reveals substantial failures across subjects, content types, and structural attributes, highlighting Dr. DocBench as a comprehensive testbed for diagnosing and advancing document intelligence.

Cong Fu, Xuan Zhang, Huixin Zhang et al.

Deep learning methods have been shown to be effective in representing ground-state wave functions of quantum many-body systems. Existing methods use convolutional neural networks (CNNs) for square lattices due to their image-like structures. For non-square lattices, existing method uses graph neural network (GNN) in which structure information is not precisely captured, thereby requiring additional hand-crafted sublattice encoding. In this work, we propose lattice convolutions in which a set of proposed operations are used to convert non-square lattices into grid-like augmented lattices on which regular convolution can be applied. Based on the proposed lattice convolutions, we design lattice convolutional networks (LCN) that use self-gating and attention mechanisms. Experimental results show that our method achieves performance on par or better than existing methods on spin 1/2 $J_1$-$J_2$ Heisenberg model over the square, honeycomb, triangular, and kagome lattices while without using hand-crafted encoding.

Xuan Zhang, Wenbo Shi, Bin Yan et al.

In this paper, we design real-time decentralized and distributed control schemes for Heating Ventilation and Air Conditioning (HVAC) systems in energy efficient buildings. The control schemes balance user comfort and energy saving, and are implemented without measuring or predicting exogenous disturbances. Firstly, we introduce a thermal dynamic model of building systems and formulate a steady-state resource allocation problem, which aims to minimize the aggregate deviation between zone temperatures and their set points, as well as the building energy consumption, subject to practical operating constraints, by adjusting zone flow rates. Because this problem is nonconvex, we propose two methods to (approximately) solve it and to design the real-time control. In the first method, we present a convex relaxation approach to solve an approximate version of the steady-state optimization problem, where the heat transfer between neighboring zones is ignored. We prove the tightness of the relaxation and develop a real-time decentralized algorithm to regulate the zone flow rate. In the second method, we introduce a mild assumption under which the original optimization problem becomes convex, and then a real-time distributed algorithm is developed to regulate the zone flow rate. In both cases, the thermal dynamics can be driven to equilibria which are optimal solutions to those associated steady-state optimization problems. Finally, numerical examples are provided to illustrate the effectiveness of the designed control schemes.

Yibo Li, Zijie Lin, Ailin Deng et al.

While Large Language Model (LLM) agents excel at general tasks, they inherently struggle with continual adaptation due to the frozen weights after deployment. Conventional reinforcement learning (RL) offers a solution but incurs prohibitive computational costs and the risk of catastrophic forgetting. We introduce Just-In-Time Reinforcement Learning (JitRL), a training-free framework that enables test-time policy optimization without any gradient updates. JitRL maintains a dynamic, non-parametric memory of experiences and retrieves relevant trajectories to estimate action advantages on-the-fly. These estimates are then used to directly modulate the LLM's output logits. We theoretically prove that this additive update rule is the exact closed-form solution to the KL-constrained policy optimization objective. Extensive experiments on WebArena and Jericho demonstrate that JitRL establishes a new state-of-the-art among training-free methods. Crucially, JitRL outperforms the performance of computationally expensive fine-tuning methods (e.g., WebRL) while reducing monetary costs by over 30 times, offering a scalable path for continual learning agents. The code is available at https://github.com/liushiliushi/JitRL.

Daiqing Wu, Xuan Zhang, Dongbao Yang et al.

The maturation of Large Audio Language Models (LALMs) has raised growing expectations for them to comprehend complex audio much like humans. Current efforts primarily replicate text-based reasoning by contextualizing audio content through a one-time encoding, which introduces a critical information bottleneck. Drawing inspiration from human cognition, we propose audio-interleaved reasoning to break through this bottleneck. It treats audio as an active reasoning component, enabling sustained audio engagement and perception-grounded analysis. To instantiate it, we introduce a two-stage training framework, first teaching LALMs to localize salient audio segments through supervised fine-tuning, and then incentivizing proficient re-listening via reinforcement learning. In parallel, a structured data generation pipeline is developed to produce high-quality training data. Consequently, we present Echo, a LALM capable of dynamically re-listening to audio in demand during reasoning. On audio comprehension benchmarks, Echo achieves overall superiority in both challenging expert-level and general-purpose tasks. Comprehensive analysis further confirms the efficiency and generalizability of audio-interleaved reasoning, establishing it as a promising direction for advancing audio comprehension. Project page: https://github.com/wdqqdw/Echo.

Xuan Zhang, Shiyu Li, Xi Li et al.

Visual anomaly detection, an important problem in computer vision, is usually formulated as a one-class classification and segmentation task. The student-teacher (S-T) framework has proved to be effective in solving this challenge. However, previous works based on S-T only empirically applied constraints on normal data and fused multi-level information. In this study, we propose an improved model called DeSTSeg, which integrates a pre-trained teacher network, a denoising student encoder-decoder, and a segmentation network into one framework. First, to strengthen the constraints on anomalous data, we introduce a denoising procedure that allows the student network to learn more robust representations. From synthetically corrupted normal images, we train the student network to match the teacher network feature of the same images without corruption. Second, to fuse the multi-level S-T features adaptively, we train a segmentation network with rich supervision from synthetic anomaly masks, achieving a substantial performance improvement. Experiments on the industrial inspection benchmark dataset demonstrate that our method achieves state-of-the-art performance, 98.6% on image-level AUC, 75.8% on pixel-level average precision, and 76.4% on instance-level average precision.

Takeshi Hatanaka, Xuan Zhang, Wenbo Shi et al.

In this paper, we address energy management for heating, ventilation, and air-conditioning (HVAC) systems in buildings, and present a novel combined optimization and control approach. We first formulate a thermal dynamics and an associated optimization problem. An optimization dynamics is then designed based on a standard primal-dual algorithm, and its strict passivity is proved. We then design a local controller and prove that the physical dynamics with the controller is ensured to be passivity-short. Based on these passivity results, we interconnect the optimization and physical dynamics, and prove convergence of the room temperatures to the optimal ones defined for unmeasurable disturbances. Finally, we demonstrate the present algorithms through simulation.

Yi Liu, Xuan Zhang, Ying Li et al.

Video understanding is an important problem in computer vision. Currently, the well-studied task in this research is human action recognition, where the clips are manually trimmed from the long videos, and a single class of human action is assumed for each clip. However, we may face more complicated scenarios in the industrial applications. For example, in the real-world urban pipe system, anomaly defects are fine-grained, multi-labeled, domain-relevant. To recognize them correctly, we need to understand the detailed video content. For this reason, we propose to advance research areas of video understanding, with a shift from traditional action recognition to industrial anomaly analysis. In particular, we introduce two high-quality video benchmarks, namely QV-Pipe and CCTV-Pipe, for anomaly inspection in the real-world urban pipe systems. Based on these new datasets, we will host two competitions including (1) Video Defect Classification on QV-Pipe and (2) Temporal Defect Localization on CCTV-Pipe. In this report, we describe the details of these benchmarks, the problem definitions of competition tracks, the evaluation metric, and the result summary. We expect that, this competition would bring new opportunities and challenges for video understanding in smart city and beyond. The details of our VideoPipe challenge can be found in https://videopipe.github.io.

K. Darshana Abeyrathna, Ahmed Abdulrahem Othman Abouzeid, Bimal Bhattarai et al.

Tsetlin machine (TM) is a logic-based machine learning approach with the crucial advantages of being transparent and hardware-friendly. While TMs match or surpass deep learning accuracy for an increasing number of applications, large clause pools tend to produce clauses with many literals (long clauses). As such, they become less interpretable. Further, longer clauses increase the switching activity of the clause logic in hardware, consuming more power. This paper introduces a novel variant of TM learning - Clause Size Constrained TMs (CSC-TMs) - where one can set a soft constraint on the clause size. As soon as a clause includes more literals than the constraint allows, it starts expelling literals. Accordingly, oversized clauses only appear transiently. To evaluate CSC-TM, we conduct classification, clustering, and regression experiments on tabular data, natural language text, images, and board games. Our results show that CSC-TM maintains accuracy with up to 80 times fewer literals. Indeed, the accuracy increases with shorter clauses for TREC, IMDb, and BBC Sports. After the accuracy peaks, it drops gracefully as the clause size approaches a single literal. We finally analyze CSC-TM power consumption and derive new convergence properties.

Xuan Zhang, Wenbo Shi, Qinran Hu et al.

Geothermal Heat Pump (GHP) systems are heating and cooling systems that use the ground as the temperature exchange medium. GHP systems are becoming more and more popular in recent years due to their high efficiency. Conventional control schemes of GHP systems are mainly designed for buildings with a single thermal zone. For large buildings with multiple thermal zones, those control schemes either lose efficiency or become costly to implement requiring a lot of real-time measurement, communication and computation. In this paper, we focus on developing energy efficient control schemes for GHP systems in buildings with multiple zones. We present a thermal dynamic model of a building equipped with a GHP system for floor heating/cooling and formulate the GHP system control problem as a resource allocation problem with the objective to maximize user comfort in different zones and to minimize the building energy consumption. We then propose real-time distributed algorithms to solve the control problem. Our distributed multi-zone control algorithms are scalable and do not need to measure or predict any exogenous disturbances such as the outdoor temperature and indoor heat gains. Thus, it is easy to implement them in practice. Simulation results demonstrate the effectiveness of the proposed control schemes.

Zining Wang, Jian Gao, Weimin Fu et al.

Analog circuit design remains a knowledge- and experience-intensive process that relies heavily on human intuition for topology generation and device parameter tuning. Existing LLM-based approaches typically depend on prompt-driven netlist generation or predefined topology templates, limiting their ability to satisfy complex specification requirements. We propose AnalogSAGE, an open-source self-evolving multi-agent framework that coordinates three-stage agent explorations through four stratified memory layers, enabling iterative refinement with simulation-grounded feedback. To support reproducibility and generality, we release the source code. Our benchmark spans ten specification-driven operational amplifier design problems of varying difficulty, enabling quantitative and cross-task comparison under identical conditions. Evaluated under the open-source SKY130 PDK with ngspice, AnalogSAGE achieves a 10$\times$ overall pass rate, a 48$\times$ Pass@1, and a 4$\times$ reduction in parameter search space compared with existing frameworks, demonstrating that stratified memory and grounded reasoning substantially enhance the reliability and autonomy of analog design automation in practice.

Jinbao Zhang, Xuan Zhang, Lei Jiao et al.

Neural network-based models have found wide use in automatic long-term electrocardiogram (ECG) analysis. However, such black box models are inadequate for analysing physiological signals where credibility and interpretability are crucial. Indeed, how to make ECG analysis transparent is still an open problem. In this study, we develop a Tsetlin machine (TM) based architecture for premature ventricular contraction (PVC) identification by analysing long-term ECG signals. The architecture is transparent by describing patterns directly with logical AND rules. To validate the accuracy of our approach, we compare the TM performance with those of convolutional neural networks (CNNs). Our numerical results demonstrate that TM provides comparable performance with CNNs on the MIT-BIH database. To validate interpretability, we provide explanatory diagrams that show how TM makes the PVC identification from confirming and invalidating patterns. We argue that these are compatible with medical knowledge so that they can be readily understood and verified by a medical doctor. Accordingly, we believe this study paves the way for machine learning (ML) for ECG analysis in clinical practice.

Ole-Christoffer Granmo, Per-Arne Andersen, Lei Jiao et al.

A set of variables is the Markov blanket of a random variable if it contains all the information needed for predicting the variable. If the blanket cannot be reduced without losing useful information, it is called a Markov boundary. Identifying the Markov boundary of a random variable is advantageous because all variables outside the boundary are superfluous. Hence, the Markov boundary provides an optimal feature set. However, learning the Markov boundary from data is challenging for two reasons. If one or more variables are removed from the Markov boundary, variables outside the boundary may start providing information. Conversely, variables within the boundary may stop providing information. The true role of each candidate variable is only manifesting when the Markov boundary has been identified. In this paper, we propose a new Tsetlin Machine (TM) feedback scheme that supplements Type I and Type II feedback. The scheme introduces a novel Finite State Automaton - a Context-Specific Independence Automaton. The automaton learns which features are outside the Markov boundary of the target, allowing them to be pruned from the TM during learning. We investigate the new scheme empirically, showing how it is capable of exploiting context-specific independence to find Markov boundaries. Further, we provide a theoretical analysis of convergence. Our approach thus connects the field of Bayesian networks (BN) with TMs, potentially opening up for synergies when it comes to inference and learning, including TM-produced Bayesian knowledge bases and TM-based Bayesian inference.

Xuan Zhang, Wei Gao

While large pre-trained language models (LLMs) have shown their impressive capabilities in various NLP tasks, they are still under-explored in the misinformation domain. In this paper, we examine LLMs with in-context learning (ICL) for news claim verification, and find that only with 4-shot demonstration examples, the performance of several prompting methods can be comparable with previous supervised models. To further boost performance, we introduce a Hierarchical Step-by-Step (HiSS) prompting method which directs LLMs to separate a claim into several subclaims and then verify each of them via multiple questions-answering steps progressively. Experiment results on two public misinformation datasets show that HiSS prompting outperforms state-of-the-art fully-supervised approach and strong few-shot ICL-enabled baselines.

Zhouhao Sun, Xuan Zhang, Xiao Ding et al.

Currently, process reward models (PRMs) have exhibited remarkable potential for test-time scaling. Since large language models (LLMs) regularly generate flawed intermediate reasoning steps when tackling a broad spectrum of reasoning and decision-making tasks, PRMs are required to possess capabilities for detecting process-level errors in real-world scenarios. However, existing benchmarks primarily focus on mathematical reasoning, thereby failing to comprehensively evaluate the error detection ability of PRMs across diverse reasoning scenarios. To mitigate this gap, we introduce GR-Ben, a process-level benchmark specifically designed for assessing PRM's performance across two primary reasoning domains (science and logic) and nine subdomains. We conduct extensive experiments on a diverse set of 22 models, encompassing both PRMs and LLMs, and derive two key findings: (1) In domains beyond mathematical reasoning, the error-detection ability of existing PRMs and LLMs is found to be markedly weaker by comparison.(2) In general, PRMs are less adept at identifying knowledge-based errors, whereas LLMs exhibit poorer performance in detecting computational errors.We hope GR-Ben can foster future researches on PRMs for general domains, thereby enhancing the reasoning capabilities of LLMs.

Lin Qian, Shijie Li, Sihao Lin et al.

Existing object navigation benchmarks usually tell an embodied agent which object category to find, such as microwave or chair. Human-facing embodied AI is often asked something less direct: "I need something to warm this food" or "the room feels stuffy." The agent must infer the object that can satisfy the need, find a scene-grounded instance, and decide whether the goal has been reached. We study this setting as intent-driven object navigation and introduce IntentionNav, a diagnostic benchmark for active object search from implicit human instructions. Each episode provides a free-text intent, RGB-D observations, and pose, but withholds the target object name. IntentionNav contains 500 intents over 176 Isaac Sim scenes and 64 target categories. Each intent is rewritten in four controlled instruction styles and annotated with one of four intent modes, separating surface phrasing from semantic cue type under matched geometry. This paired design supports analysis of target inference, language robustness, neighborhood reachability, and terminal success rather than only aggregate success. We evaluated three VLMs using a fixed active-navigation agent. Models identify the intended target in 48.3 percent of episodes and enter its 2 m neighborhood in 68.7 percent, but terminate successfully in only 24.9 percent and achieve grounded 1 m success in 5.5 percent. Success is highest for event-script intents (28.7 percent) and lower for physical-state and affordance intents (19.2 percent and 18.5 percent), showing that indirect human intent remains a bottleneck for target selection, visual verification, and terminal localization in active embodied search.

Jiayi Chen, Xuan Zhang, Guiling Wang

The increasing penetration of renewable energy has introduced substantial volatility into wholesale electricity markets, complicating the optimal bidding strategies for power producers. Traditional Reinforcement Learning (RL) approaches often struggle to balance profit maximization with risk management, frequently overfitting to specific market conditions or failing to account for the stochastic spread between Day-Ahead (DA) and Real-Time (RT) settlements. To address these challenges, this paper makes two primary contributions. First, we introduce and open-source a high-fidelity gymnasium environment for two-settlement electricity market bidding. Grounded in extensive empirical data from the PJM Interconnection, the environment explicitly models the interplay between DA commitments and RT deviations, providing a standardized testbed for general and risk-sensitive agents. Second, we propose MARS-DA (Multi-Agent Regime-Switching for Day-Ahead markets), a novel hierarchical framework that orchestrates distinct sub-policies for risk management and profit seeking. MARS-DA utilizes a top-level Meta-Controller to dynamically blend the actions of two specialized base agents: a "Safe Agent" that optimizes for reliable DA allocation and a "Speculator Agent" that targets volatile RT arbitrage opportunities. Extensive experiments demonstrate that MARS-DA achieves superior risk-adjusted returns compared to state-of-the-art baselines while maintaining robust regime alignment during periods of extreme market volatility.

Si Li, Yuanqing He, Chenkai Hu et al.

Aims: Coronary microvascular dysfunction (CMVD) affects approximately 40%-60% of patients with ischemia and non-obstructive coronary arteries, yet diagnosis remains challenging due to reliance on invasive functional testing or subjective Thrombolysis In Myocardial Infarction (TIMI) flow grade. The TIMI Myocardial Perfusion Frame Count (TMPFC) offers an objective, angiography-based quantitative measure of CMVD, but its clinical translation is hindered by cumbersome manual calculation and insufficient validation. This study aims to develop and validate a deep learning-powered TMPFC calculation (DL-TMPFC), enabling integration into clinical workflows. Methods and results: DL-TMPFC framework comprised two components. A stenosis detection network first excluded obstructive coronary artery disease (CAD). A territory-aware segmentation network then identified perfusion territories and TMPFC calculation module automatically determined the first and last frames from angiographic sequences. The framework was validated in a cohort of 655 patients (445 of obstructive CAD, 100 of confirmed CMVD, 110 of control group) from three independent institutions. DL-TMPFC showed excellent agreement with expert manual measurements (bias: -0.93 frames; 95% LoA: -5.33 to +3.47; r =0.98). DL-TMPFC markedly enhanced clinical feasibility by fully automating TMPFC and removing observer dependence. Clinically, DL-TMPFC accurately identified CMVD across a full spectrum of coronary pathologies and captured the continuous severity of CMVD beyond binary classification, enabling quantitative risk stratification. Conclusion: DL-TMPFC enabled automatic, standardized, and accurate quantification of CMVD directly from routine angiography. By providing an automatic and objective measure, this tool provided immediate diagnostic information for timely recognition and management of CMVD in clinical practice.

Jian Gao, Weidong Cao, Junyi Yang et al. · tsinghua

The massive and large-scale design of foundational semiconductor integrated circuits (ICs) is crucial to sustaining the advancement of many emerging and future technologies, such as generative AI, 5G/6G, and quantum computing. Excitingly, recent studies have shown the great capabilities of foundational models in expediting the design of digital ICs. Yet, applying generative AI techniques to accelerate the design of analog ICs remains a significant challenge due to critical domain-specific issues, such as the lack of a comprehensive dataset and effective representation methods for analog circuits. This paper proposes, $\textbf{AnalogGenie}$, a $\underline{\textbf{Gen}}$erat$\underline{\textbf{i}}$ve $\underline{\textbf{e}}$ngine for automatic design/discovery of $\underline{\textbf{Analog}}$ circuit topologies--the most challenging and creative task in the conventional manual design flow of analog ICs. AnalogGenie addresses two key gaps in the field: building a foundational comprehensive dataset of analog circuit topology and developing a scalable sequence-based graph representation universal to analog circuits. Experimental results show the remarkable generation performance of AnalogGenie in broadening the variety of analog ICs, increasing the number of devices within a single design, and discovering unseen circuit topologies far beyond any prior arts. Our work paves the way to transform the longstanding time-consuming manual design flow of analog ICs to an automatic and massive manner powered by generative AI. Our source code is available at https://github.com/xz-group/AnalogGenie.

Xiaochen Wang, Xiao Xiao, Ruhan Zhang et al.

Efficient and accurate product relevance assessment is critical for user experiences and business success. Training a proficient relevance assessment model requires high-quality query-product pairs, often obtained through negative sampling strategies. Unfortunately, current methods introduce pooling bias by mistakenly sampling false negatives, diminishing performance and business impact. To address this, we present Bias-mitigating Hard Negative Sampling (BHNS), a novel negative sampling strategy tailored to identify and adjust for false negatives, building upon our original False Negative Estimation algorithm. Our experiments in the Instacart search setting confirm BHNS as effective for practical e-commerce use. Furthermore, comparative analyses on public dataset showcase its domain-agnostic potential for diverse applications.

Xuan Zhang, Jacob Helwig, Yuchao Lin et al.

We consider using deep neural networks to solve time-dependent partial differential equations (PDEs), where multi-scale processing is crucial for modeling complex, time-evolving dynamics. While the U-Net architecture with skip connections is commonly used by prior studies to enable multi-scale processing, our analysis shows that the need for features to evolve across layers results in temporally misaligned features in skip connections, which limits the model's performance. To address this limitation, we propose SineNet, consisting of multiple sequentially connected U-shaped network blocks, referred to as waves. In SineNet, high-resolution features are evolved progressively through multiple stages, thereby reducing the amount of misalignment within each stage. We furthermore analyze the role of skip connections in enabling both parallel and sequential processing of multi-scale information. Our method is rigorously tested on multiple PDE datasets, including the Navier-Stokes equations and shallow water equations, showcasing the advantages of our proposed approach over conventional U-Nets with a comparable parameter budget. We further demonstrate that increasing the number of waves in SineNet while maintaining the same number of parameters leads to a monotonically improved performance. The results highlight the effectiveness of SineNet and the potential of our approach in advancing the state-of-the-art in neural PDE solver design. Our code is available as part of AIRS (https://github.com/divelab/AIRS).

Xuan Zhang, Wenxuan Zhang, Anxu Wang et al.

Multi-agent role-playing has recently shown promise for studying social behavior with language agents, but existing simulations are mostly monolingual and fail to model cross-lingual interaction, an essential property of real societies. We introduce MASim, the first multilingual agent-based simulation framework that supports multi-turn interaction among generative agents with diverse sociolinguistic profiles. MASim offers two key analyses: (i) global public opinion modeling, by simulating how attitudes toward open-domain hypotheses evolve across languages and cultures, and (ii) media influence and information diffusion, via autonomous news agents that dynamically generate content and shape user behavior. To instantiate simulations, we construct the MAPS benchmark, which combines survey questions and demographic personas drawn from global population distributions. Experiments on calibration, sensitivity, consistency, and cultural case studies show that MASim reproduces sociocultural phenomena and highlights the importance of multilingual simulation for scalable, controlled computational social science.

Peijie Wang, Ming-Liang Zhang, Jun Cao et al.

Multimodal Large Language Models (MLLMs) have achieved remarkable progress but continue to struggle with geometric reasoning, primarily due to the perception bottleneck regarding fine-grained visual elements. While formal languages have aided plane geometry understanding, solid geometry which requires spatial understanding remains largely unexplored. In this paper, we address this challenge by designing a unified formal language that integrates plane and solid geometry, comprehensively covering geometric structures and semantic relations. We construct GDP-29K, a large-scale dataset comprising 20k plane and 9k solid geometry samples collected from diverse real-world sources, each paired with its ground-truth formal description. To ensure syntactic correctness and geometric consistency, we propose a training paradigm that combines Supervised Fine-Tuning with Reinforcement Learning via Verifiable Rewards. Experiments show that our approach achieves state-of-the-art parsing performance. Furthermore, we demonstrate that our parsed formal descriptions serve as a critical cognitive scaffold, significantly boosting MLLMs' capabilities for downstream geometry reasoning tasks. Our data and code are available at Geoparsing.

Haiyang Yu, Yuchao Lin, Xuan Zhang et al.

We consider the task of predicting Hamiltonian matrices to accelerate electronic structure calculations, which plays an important role in physics, chemistry, and materials science. Motivated by the inherent relationship between the off-diagonal blocks of the Hamiltonian matrix and the SO(2) local frame, we propose a novel and efficient network, called QHNetV2, that achieves global SO(3) equivariance without the costly SO(3) Clebsch-Gordan tensor products. This is achieved by introducing a set of new efficient and powerful SO(2)-equivariant operations and performing all off-diagonal feature updates and message passing within SO(2) local frames, thereby eliminating the need of SO(3) tensor products. Moreover, a continuous SO(2) tensor product is performed within the SO(2) local frame at each node to fuse node features, mimicking the symmetric contraction operation. Extensive experiments on the large QH9 and MD17 datasets demonstrate that our model achieves superior performance across a wide range of molecular structures and trajectories, highlighting its strong generalization capability. The proposed SO(2) operations on SO(2) local frames offer a promising direction for scalable and symmetry-aware learning of electronic structures. Our code will be released as part of the AIRS library https://github.com/divelab/AIRS.

Jacob Helwig, Xuan Zhang, Haiyang Yu et al.

Computational modeling of aerodynamics is a key problem in aerospace engineering, often involving flows interacting with solid objects such as airfoils. Deep surrogate models have emerged as purely data-driven approaches that learn direct mappings from simulation conditions to solutions based on either simulation or experimental data. Here, we consider modeling of incompressible flows over solid objects, wherein geometric structures are a key factor in determining aerodynamics. To effectively incorporate geometries, we propose a message passing scheme that efficiently and expressively integrates the airfoil shape with the mesh representation. Under this framework, we first obtain a representation of the geometry in the form of a latent graph on the airfoil surface. We subsequently propagate this representation to all collocation points through message passing on a directed, bipartite graph. We demonstrate that this framework supports efficient training by downsampling the solution mesh while avoiding distribution shifts at test time when evaluated on the full mesh. To enable our model to be able to distinguish between distinct spatial regimes of dynamics relative to the airfoil, we represent mesh points in both a leading edge and trailing edge coordinate system. We further enhance the expressiveness of our coordinate system representations by embedding our hybrid Polar-Cartesian coordinates using sinusoidal and spherical harmonics bases. We additionally find that a change of basis to canonicalize input representations with respect to inlet velocity substantially improves generalization. Altogether, these design choices lead to a purely data-driven machine learning framework known as GeoMPNN, which won the Best Student Submission award at the NeurIPS 2024 ML4CFD Competition, placing 4th overall. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

Qi Li, Jiu Li, Pingtao Wei et al.

This report presents a comparative evaluation of DKnownAI Guard in AI agent security scenarios, benchmarked against three competing products: AWS Bedrock Guardrails, Azure Content Safety, and Lakera Guard. Using human annotation as the ground truth, we assess each guardrail's ability to detect two categories of risks: threats to the agent itself (e.g., instruction override, indirect injection, tool abuse) and requests intended to elicit harmful content (e.g., hate speech, pornography, violence). Evaluation results demonstrate that DKnownAI Guard achieves the highest recall rate at 96.5\% and ranks first in true negative rate (TNR) at 90.4\%, delivering the best overall performance among all evaluated guardrails.

Xiaomeng Yang, Jian Gao, Yanzhi Wang et al.

Although recent advancements in learning-based analog circuit design automation have tackled tasks such as topology generation, device sizing, and layout synthesis, efficient performance evaluation remains a major bottleneck. Traditional SPICE simulations are time-consuming, while existing machine learning methods often require topology-specific retraining or manual substructure segmentation for fine-tuning, hindering scalability and adaptability. In this work, we propose ZeroSim, a transformer-based performance modeling framework designed to achieve robust in-distribution generalization across trained topologies under novel parameter configurations and zero-shot generalization to unseen topologies without any fine-tuning. We apply three key enabling strategies: (1) a diverse training corpus of 3.6 million instances covering over 60 amplifier topologies, (2) unified topology embeddings leveraging global-aware tokens and hierarchical attention to robustly generalize to novel circuits, and (3) a topology-conditioned parameter mapping approach that maintains consistent structural representations independent of parameter variations. Our experimental results demonstrate that ZeroSim significantly outperforms baseline models such as multilayer perceptrons, graph neural networks and transformers, delivering accurate zero-shot predictions across different amplifier topologies. Additionally, when integrated into a reinforcement learning-based parameter optimization pipeline, ZeroSim achieves a remarkable speedup (13x) compared to conventional SPICE simulations, underscoring its practical value for a wide range of analog circuit design automation tasks.

Xuan Zhang, Haiyang Yu, Chengdong Wang et al.

We aim to learn wavefunctions simulated by time-dependent density functional theory (TDDFT), which can be efficiently represented as linear combination coefficients of atomic orbitals. In real-time TDDFT, the electronic wavefunctions of a molecule evolve over time in response to an external excitation, enabling first-principles predictions of physical properties such as optical absorption, electron dynamics, and high-order response. However, conventional real-time TDDFT relies on time-consuming propagation of all occupied states with fine time steps. In this work, we propose OrbEvo, which is based on an equivariant graph transformer architecture and learns to evolve the full electronic wavefunction coefficients across time steps. First, to account for external field, we design an equivariant conditioning to encode both strength and direction of external electric field and break the symmetry from SO(3) to SO(2). Furthermore, we design two OrbEvo models, OrbEvo-WF and OrbEvo-DM, using wavefunction pooling and density matrix as interaction method, respectively. Motivated by the central role of the density functional in TDDFT, OrbEvo-DM encodes the density matrix aggregated from all occupied electronic states into feature vectors via tensor contraction, providing a more intuitive approach to learn the time evolution operator. We adopt a training strategy specifically tailored to limit the error accumulation of time-dependent wavefunctions over autoregressive rollout. To evaluate our approach, we generate TDDFT datasets consisting of 5,000 different molecules in the QM9 dataset and 1,500 molecular configurations of the malonaldehyde molecule in the MD17 dataset. Results show that our OrbEvo model accurately captures quantum dynamics of excited states under external field, including time-dependent wavefunctions, time-dependent dipole moment, and optical absorption spectra.

Arman Akbari, Jian Gao, Yifei Zou et al.

Engineering design operates through hierarchical abstraction from system specifications to component implementations, requiring visual understanding coupled with mathematical reasoning at each level. While Multi-modal Large Language Models (MLLMs) excel at natural image tasks, their ability to extract mathematical models from technical diagrams remains unexplored. We present \textbf{CircuitSense}, a comprehensive benchmark evaluating circuit understanding across this hierarchy through 8,006+ problems spanning component-level schematics to system-level block diagrams. Our benchmark uniquely examines the complete engineering workflow: Perception, Analysis, and Design, with a particular emphasis on the critical but underexplored capability of deriving symbolic equations from visual inputs. We introduce a hierarchical synthetic generation pipeline consisting of a grid-based schematic generator and a block diagram generator with auto-derived symbolic equation labels. Comprehensive evaluation of six state-of-the-art MLLMs, including both closed-source and open-source models, reveals fundamental limitations in visual-to-mathematical reasoning. Closed-source models achieve over 85\% accuracy on perception tasks involving component recognition and topology identification, yet their performance on symbolic derivation and analytical reasoning falls below 19\%, exposing a critical gap between visual parsing and symbolic reasoning. Models with stronger symbolic reasoning capabilities consistently achieve higher design task accuracy, confirming the fundamental role of mathematical understanding in circuit synthesis and establishing symbolic reasoning as the key metric for engineering competence.

Zhijian Zhou, Junyi An, Zongkai Liu et al.

Generating physically realistic 3D molecular structures remains a core challenge in molecular generative modeling. While diffusion models equipped with equivariant neural networks have made progress in capturing molecular geometries, they often struggle to produce equilibrium structures that adhere to physical principles such as force field consistency. To bridge this gap, we propose Reinforcement Learning with Physical Feedback (RLPF), a novel framework that extends Denoising Diffusion Policy Optimization to 3D molecular generation. RLPF formulates the task as a Markov decision process and applies proximal policy optimization to fine-tune equivariant diffusion models. Crucially, RLPF introduces reward functions derived from force-field evaluations, providing direct physical feedback to guide the generation toward energetically stable and physically meaningful structures. Experiments on the QM9 and GEOM-drug datasets demonstrate that RLPF significantly improves molecular stability compared to existing methods. These results highlight the value of incorporating physics-based feedback into generative modeling. The code is available at: https://github.com/ZhijianZhou/RLPF/tree/verl_diffusion.

Jacob Helwig, Sai Sreeharsha Adavi, Xuan Zhang et al.

We consider the problem of modeling high-speed flows using machine learning methods. While most prior studies focus on low-speed fluid flows in which uniform time-stepping is practical, flows approaching and exceeding the speed of sound exhibit sudden changes such as shock waves. In such cases, it is essential to use adaptive time-stepping methods to allow a temporal resolution sufficient to resolve these phenomena while simultaneously balancing computational costs. Here, we propose a two-phase machine learning method, known as ShockCast, to model high-speed flows with adaptive time-stepping. In the first phase, we propose to employ a machine learning model to predict the timestep size. In the second phase, the predicted timestep is used as an input along with the current fluid fields to advance the system state by the predicted timestep. We explore several physically-motivated components for timestep prediction and introduce timestep conditioning strategies inspired by neural ODE and Mixture of Experts. As ShockCast is the first framework for learning high-speed flows, we evaluate our methods by generating two supersonic flow datasets, available at https://huggingface.co/datasets/divelab. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

Xuan Zhang, Chao Du, Tianyu Pang et al.

The recent development of chain-of-thought (CoT) decoding has enabled large language models (LLMs) to generate explicit logical reasoning paths for complex problem-solving. However, research indicates that these paths are not always deliberate and optimal. The tree-of-thought (ToT) method employs tree-searching to extensively explore the reasoning space and find better reasoning paths that CoT decoding might overlook. This deliberation, however, comes at the cost of significantly increased inference complexity. In this work, we demonstrate that fine-tuning LLMs leveraging the search tree constructed by ToT allows CoT to achieve similar or better performance, thereby avoiding the substantial inference burden. This is achieved through Chain of Preference Optimization (CPO), where LLMs are fine-tuned to align each step of the CoT reasoning paths with those of ToT using the inherent preference information in the tree-search process. Extensive experimental results show that CPO significantly improves LLM performance in solving a variety of complex problems, including question answering, fact verification, and arithmetic reasoning, demonstrating its effectiveness. Our code is available at https://github.com/sail-sg/CPO.

Weikai Lin, Tianrui Ma, Adith Boloor et al.

Energy-efficient image acquisition on the edge is crucial for enabling remote sensing applications where the sensor node has weak compute capabilities and must transmit data to a remote server/cloud for processing. To reduce the edge energy consumption, this paper proposes a sensor-algorithm co-designed system called SnapPix, which compresses raw pixels in the analog domain inside the sensor. We use coded exposure (CE) as the in-sensor compression strategy as it offers the flexibility to sample, i.e., selectively expose pixels, both spatially and temporally. SNAPPIX has three contributions. First, we propose a task-agnostic strategy to learn the sampling/exposure pattern based on the classic theory of efficient coding. Second, we co-design the downstream vision model with the exposure pattern to address the pixel-level non-uniformity unique to CE-compressed images. Finally, we propose lightweight augmentations to the image sensor hardware to support our in-sensor CE compression. Evaluating on action recognition and video reconstruction, SnapPix outperforms state-of-the-art video-based methods at the same speed while reducing the energy by up to 15.4x. We have open-sourced the code at: https://github.com/horizon-research/SnapPix.

Zhao Xu, Youzhi Luo, Xuan Zhang et al.

Graph neural networks are emerging as promising methods for modeling molecular graphs, in which nodes and edges correspond to atoms and chemical bonds, respectively. Recent studies show that when 3D molecular geometries, such as bond lengths and angles, are available, molecular property prediction tasks can be made more accurate. However, computing of 3D molecular geometries requires quantum calculations that are computationally prohibitive. For example, accurate calculation of 3D geometries of a small molecule requires hours of computing time using density functional theory (DFT). Here, we propose to predict the ground-state 3D geometries from molecular graphs using machine learning methods. To make this feasible, we develop a benchmark, known as Molecule3D, that includes a dataset with precise ground-state geometries of approximately 4 million molecules derived from DFT. We also provide a set of software tools for data processing, splitting, training, and evaluation, etc. Specifically, we propose to assess the error and validity of predicted geometries using four metrics. We implement two baseline methods that either predict the pairwise distance between atoms or atom coordinates in 3D space. Experimental results show that, compared with generating 3D geometries with RDKit, our method can achieve comparable prediction accuracy but with much smaller computational costs. Our Molecule3D is available as a module of the MoleculeX software library (https://github.com/divelab/MoleculeX).

Guoping Xu, Xingrong Wu, Xuan Zhang et al.

Medical image segmentation plays an essential role in developing computer-assisted diagnosis and therapy systems, yet still faces many challenges. In the past few years, the popular encoder-decoder architectures based on CNNs (e.g., U-Net) have been successfully applied in the task of medical image segmentation. However, due to the locality of convolution operations, they demonstrate limitations in learning global context and long-range spatial relations. Recently, several researchers try to introduce transformers to both the encoder and decoder components with promising results, but the efficiency requires further improvement due to the high computational complexity of transformers. In this paper, we propose LeViT-UNet, which integrates a LeViT Transformer module into the U-Net architecture, for fast and accurate medical image segmentation. Specifically, we use LeViT as the encoder of the LeViT-UNet, which better trades off the accuracy and efficiency of the Transformer block. Moreover, multi-scale feature maps from transformer blocks and convolutional blocks of LeViT are passed into the decoder via skip-connection, which can effectively reuse the spatial information of the feature maps. Our experiments indicate that the proposed LeViT-UNet achieves better performance comparing to various competing methods on several challenging medical image segmentation benchmarks including Synapse and ACDC. Code and models will be publicly available at https://github.com/apple1986/LeViT_UNet.

Meng Liu, Cong Fu, Xuan Zhang et al.

Molecular property prediction is gaining increasing attention due to its diverse applications. One task of particular interests and importance is to predict quantum chemical properties without 3D equilibrium structures. This is practically favorable since obtaining 3D equilibrium structures requires extremely expensive calculations. In this work, we design a deep graph neural network to predict quantum properties by directly learning from 2D molecular graphs. In addition, we propose a 3D graph neural network to learn from low-cost conformer sets, which can be obtained with open-source tools using an affordable budget. We employ our methods to participate in the 2021 KDD Cup on OGB Large-Scale Challenge (OGB-LSC), which aims to predict the HOMO-LUMO energy gap of molecules. Final evaluation results reveal that we are one of the winners with a mean absolute error of 0.1235 on the holdout test set. Our implementation is available as part of the MoleculeX package (https://github.com/divelab/MoleculeX).

Meng Liu, Youzhi Luo, Limei Wang et al.

Although there exist several libraries for deep learning on graphs, they are aiming at implementing basic operations for graph deep learning. In the research community, implementing and benchmarking various advanced tasks are still painful and time-consuming with existing libraries. To facilitate graph deep learning research, we introduce DIG: Dive into Graphs, a turnkey library that provides a unified testbed for higher level, research-oriented graph deep learning tasks. Currently, we consider graph generation, self-supervised learning on graphs, explainability of graph neural networks, and deep learning on 3D graphs. For each direction, we provide unified implementations of data interfaces, common algorithms, and evaluation metrics. Altogether, DIG is an extensible, open-source, and turnkey library for researchers to develop new methods and effortlessly compare with common baselines using widely used datasets and evaluation metrics. Source code is available at https://github.com/divelab/DIG.

Yi Liu, Limei Wang, Meng Liu et al.

We consider representation learning of 3D molecular graphs in which each atom is associated with a spatial position in 3D. This is an under-explored area of research, and a principled message passing framework is currently lacking. In this work, we conduct analyses in the spherical coordinate system (SCS) for the complete identification of 3D graph structures. Based on such observations, we propose the spherical message passing (SMP) as a novel and powerful scheme for 3D molecular learning. SMP dramatically reduces training complexity, enabling it to perform efficiently on large-scale molecules. In addition, SMP is capable of distinguishing almost all molecular structures, and the uncovered cases may not exist in practice. Based on meaningful physically-based representations of 3D information, we further propose the SphereNet for 3D molecular learning. Experimental results demonstrate that the use of meaningful 3D information in SphereNet leads to significant performance improvements in prediction tasks. Our results also demonstrate the advantages of SphereNet in terms of capability, efficiency, and scalability. Our code is publicly available as part of the DIG library (https://github.com/divelab/DIG).

Adith Boloor, Karthik Garimella, Xin He et al.

Recent advances in machine learning, especially techniques such as deep neural networks, are enabling a range of emerging applications. One such example is autonomous driving, which often relies on deep learning for perception. However, deep learning-based perception has been shown to be vulnerable to a host of subtle adversarial manipulations of images. Nevertheless, the vast majority of such demonstrations focus on perception that is disembodied from end-to-end control. We present novel end-to-end attacks on autonomous driving in simulation, using simple physically realizable attacks: the painting of black lines on the road. These attacks target deep neural network models for end-to-end autonomous driving control. A systematic investigation shows that such attacks are easy to engineer, and we describe scenarios (e.g., right turns) in which they are highly effective. We define several objective functions that quantify the success of an attack and develop techniques based on Bayesian Optimization to efficiently traverse the search space of higher dimensional attacks. Additionally, we define a novel class of hijacking attacks, where painted lines on the road cause the driver-less car to follow a target path. Through the use of network deconvolution, we provide insights into the successful attacks, which appear to work by mimicking activations of entirely different scenarios. Our code is available at https://github.com/xz-group/AdverseDrive

Udit Gupta, Carole-Jean Wu, Xiaodong Wang et al.

The widespread application of deep learning has changed the landscape of computation in the data center. In particular, personalized recommendation for content ranking is now largely accomplished leveraging deep neural networks. However, despite the importance of these models and the amount of compute cycles they consume, relatively little research attention has been devoted to systems for recommendation. To facilitate research and to advance the understanding of these workloads, this paper presents a set of real-world, production-scale DNNs for personalized recommendation coupled with relevant performance metrics for evaluation. In addition to releasing a set of open-source workloads, we conduct in-depth analysis that underpins future system design and optimization for at-scale recommendation: Inference latency varies by 60% across three Intel server generations, batching and co-location of inferences can drastically improve latency-bounded throughput, and the diverse composition of recommendation models leads to different optimization strategies.

Jian Gao, Yiwei Zou, Abhishek Pradhan et al.

Discovering superior circuit topologies requires navigating an exponentially large design space-a challenge traditionally reserved for human experts. Existing AI methods either select from predefined templates or generate novel topologies at a limited scale without rigorous verification, leaving large-scale performance-driven discovery underexplored. We present PowerGenie, a framework for automated discovery of higher-performance reconfigurable power converters at scale. PowerGenie introduces: (1) an automated analytical framework that determines converter functionality and theoretical performance limits without component sizing or SPICE simulation, and (2) an evolutionary finetuning method that co-evolves a generative model with its training distribution through fitness selection and uniqueness verification. Unlike existing methods that suffer from mode collapse and overfitting, our approach achieves higher syntax validity, function validity, novelty rate, and figure-of-merit (FoM). PowerGenie discovers a novel 8-mode reconfigurable converter with 23% higher FoM than the best training topology. SPICE simulations confirm average absolute efficiency gains of 10% across 8 modes and up to 17% at a single mode. Code will be released upon publication.

Shengyu Tao, Guangyuan Ma, Huixiong Yang et al.

As electric vehicles (EVs) approach the end of their operational life, their batteries retain significant economic value and present promising opportunities for second-life use and material recycling. This is particularly compelling for Global South and other underdeveloped regions, where reliable energy storage is vital to addressing critical challenges posed by weak and even nonexistent power grid and energy infrastructures. However, despite this potential, widespread adoption has been hindered by critical uncertainties surrounding the technical performance, safety, and recertification of second-life batteries. In cases where they have been redeployed, mismatches between estimated and actual performance often render batteries technically unsuitable or hazardous, turning them into liabilities for communities they were intended to benefit. This considerable misalignment exacerbates energy access disparities and undermines the broader vision of energy justice, highlighting an urgent need for robust and scalable solutions to unlock the potential. In the PulseBat Dataset, the authors tested 464 retired lithium-ion batteries, covering 3 cathode material types, 6 historical usages, 3 physical formats, and 6 capacity designs. The pulse test experiments were performed repeatedly for each second-life battery with 10 pulse width, 10 pulse magnitude, multiple state-of-charge, and state-of-health conditions, e.g., from 0.37 to 1.03. The PulseBat Dataset recorded these test conditions and the voltage response as well as the temperature signals that were subject to the injected pulse current, which could be used as a valuable data resource for critical diagnostics tasks such as state-of-charge estimation, state-of-health estimation, cathode material type identification, open-circuit voltage reconstruction, thermal management, and beyond.

Bin Ren, Hang Guo, Yan Shu et al.

This paper reviews the NTIRE 2026 challenge on efficient single-image super-resolution with a focus on the proposed solutions and results. The aim of this challenge is to devise a network that reduces one or several aspects, such as runtime, parameters, and FLOPs, while maintaining PSNR of around 26.90 dB on the DIV2K_LSDIR_valid dataset, and 26.99 dB on the DIV2K_LSDIR_test dataset. The challenge had 95 registered participants, and 15 teams made valid submissions. They gauge the state-of-the-art results for efficient single-image super-resolution.