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Applications · Computer Vision

TianChi Xing, Bonan Li, Congying Han, XINMIN QIU, Zicheng Zhang, Tiande Guo

Multi-view Diffusion has greatly advanced the development of 3D content creation by generating multiple images from distinct views, achieving remarkable photorealistic results. However, existing works are still vulnerable to inconsistent 3D geometric structures (commonly known as Janus Problem) and severe artifacts. In this paper, we introduce MIRROR, a versatile plug-and-play method that rectifies such inconsistencies in a training-free manner, enabling the acquisition of high-fidelity, realistic structures without compromising diversity. Our key idea focuses on tracing the motion trajectory of physical points across adjacent viewpoints, enabling rectifications based on neighboring observations of the same region. Technically, MIRROR comprises two core modules: Trajectory Tracking Module (TTM) for pixel-wise trajectory tracking that labels identical points across views, and Feature Rectification Module (FRM) for explicitly adjustment of each pixel embedding on noisy synthesized images by minimizing the distance to corresponding block features in neighboring views, thereby achieving consistent outputs. Extensive evaluations demonstrate that MIRROR can seamlessly integrate with a diverse range of off-the-shelf object-level multi-view diffusion models, significantly enhancing both the consistency and the fidelity in an efficient way.

Applications · Chemistry, Physics, and Earth Sciences

Jiachen Guo, Xiaoyu Xie, Chanwook Park, Hantao Zhang, Matthew Politis, Gino Domel, Jiachen Guo

Deep learning has been extensively employed as a powerful function approximator for modeling physics-based problems described by partial differential equations (PDEs). Despite their popularity, standard deep learning models often demand prohibitively large computational resources and yield limited accuracy when scaling to large-scale, high-dimensional physical problems. Their black-box nature further hinders their application in industrial problems where interpretability and high precision are critical. To overcome these challenges, this paper introduces Interpolating Neural Network-Tensor Decomposition (INN-TD), a scalable and interpretable framework that has the merits of both machine learning and finite element methods for modeling large-scale physical systems. By integrating locally supported interpolation functions from finite element into the network architecture, INN-TD achieves a sparse learning structure with enhanced accuracy, faster training/solving speed, and reduced memory footprint. This makes it particularly effective for tackling large-scale high-dimensional parametric PDEs in training, solving, and inverse optimization tasks in physical problems where high precision is required.

Applications · Robotics

Amber Xie, Oleh Rybkin, Dorsa Sadigh, Chelsea Finn

Recent progress in imitation learning has been enabled by policy architectures that scale to complex visuomotor tasks, multimodal distributions, and large datasets. However, these methods often rely on learning from large amount of expert demonstrations.To address these shortcomings, we propose Latent Diffusion Planning (LDP), a modular approach consisting of a planner which can leverage action-free demonstrations, and an inverse dynamics model which can leverage suboptimal data, that both operate over a learned latent space. First, we learn a compact latent space through a variational autoencoder, enabling effective forecasting of future states in image-based domains. Then, we train a planner and an inverse dynamics model with diffusion objectives. By separating planning from action prediction, LDP can benefit from the denser supervision signals of suboptimal and action-free data.On simulated visual robotic manipulation tasks, LDP outperforms state-of-the-art imitation learning approaches, as they cannot leverage such additional data.

Deep Learning · Large Language Models

Yunzhuo Hao, Jiawei Gu, Huichen Wang, Linjie Li, Zhengyuan Yang, Lijuan Wang, Yu Cheng

The ability to organically reason over and with both text and images is a pillar of human intelligence, yet the ability of Multimodal Large Language Models (MLLMs) to perform such multimodal reasoning remains under-explored. Existing benchmarks often emphasize text-dominant reasoning or rely on shallow visual cues, failing to adequately assess integrated visual and textual reasoning. We introduce EMMA (Enhanced MultiModal reAsoning), a benchmark targeting organic multimodal reasoning across mathematics, physics, chemistry, and coding. EMMA tasks demand advanced cross-modal reasoning that cannot be addressed by reasoning independently in each modality, offering an enhanced test suite for MLLMs' reasoning capabilities. Our evaluation of state-of-the-art MLLMs on EMMA reveals significant limitations in handling complex multimodal and multi-step reasoning tasks, even with advanced techniques like Chain-of-Thought prompting and test-time compute scaling underperforming. These findings underscore the need for improved multimodal architectures and training paradigms to close the gap between human and model reasoning in multimodality.

Applications · Chemistry, Physics, and Earth Sciences

Rohan Shenoy, Evan Coleman, Hans Gaensbauer, Elsa Olivetti

Quantifying the elemental composition of a material is a general scientific challenge with broad relevance to environmental sustainability. Existing techniques for the measurement of atomic abundances generally require laboratory conditions and expensive equipment. As a result, they cannot be deployed *in situ* without significant capital investment, limiting their proliferation. Measurement techniques based on nuclear magnetic resonance (NMR) hold promise in this setting due to their applicability across the periodic table, their non-destructive manipulation of samples, and their amenability to *in silico* optimization. In this work, we learn policies to modulate NMR pulses for rapid atomic abundance quantification. Our approach involves three inter-operating agents which (1) rapidly align nuclear spins for measurement, (2) quickly force relaxation to equilibrium, and (3) toggle control between agents (1) and (2) to minimize overall measurement time. To demonstrate this technique, we consider a specific use case of low-magnetic-field carbon-13 quantification for low-cost, portable analysis of foodstuffs and soils. We find significant performance improvements relative to traditional NMR pulse sequencing, and discuss limitations on the applicability of this approach.

Reinforcement Learning · Batch/Offline

Minting Pan, Yitao Zheng, Jiajian Li, Yunbo Wang, Xiaokang Yang

Offline reinforcement learning (RL) enables policy optimization using static datasets, avoiding the risks and costs of extensive real-world exploration. However, it struggles with suboptimal offline behaviors and inaccurate value estimation due to the lack of environmental interaction. We present Video-Enhanced Offline RL (VeoRL), a model-based method that constructs an interactive world model from diverse, unlabeled video data readily available online. Leveraging model-based behavior guidance, our approach transfers commonsense knowledge of control policy and physical dynamics from natural videos to the RL agent within the target domain. VeoRL achieves substantial performance gains (over 100% in some cases) across visual control tasks in robotic manipulation, autonomous driving, and open-world video games. Project page: https://panmt.github.io/VeoRL.github.io.

Applications · Chemistry, Physics, and Earth Sciences

Ankit Ghosh, Gargee Kashyap, Sarthak Mittal, Nupur Jain, Raghavan B Sunoj, Abir De

Yield of chemical reactions generally depends on the activation barrier, i.e., the energy difference between the reactant and the transition state. Computing the transition state from the reactant and product graphs requires prior knowledge of the correct node alignment (i.e., atom mapping), which is not available in yield prediction datasets. In this work, we propose YieldNet, a neural yield prediction model, which tackles these challenges. Here, we first approximate the atom mapping between the reactants and products using a differentiable node alignment network. We then use this approximate atom mapping to obtain a noisy realization of the condensed graph of reaction (CGR), which is a supergraph encompassing both the reactants and products. This CGR serves as a surrogate for the transition state graph structure. The CGR embeddings of different steps in a multi-step reaction are then passed into a transformer-guided reaction path encoder.Our experiments show that YieldNet can predict the yield more accurately than the baselines. Furthermore, the model is trained only under the distant supervision of yield values, without requiring fine-grained supervision of atom mapping.

Applications · Chemistry, Physics, and Earth Sciences

Ye DU, Chen Yang, Nanxi Yu, Wanyu LIN, Qian Zhao, Shujun Wang

*De novo* peptide sequencing is a fundamental computational technique for ascertaining amino acid sequences of peptides directly from tandem mass spectrometry data, eliminating the need for reference databases. Cutting-edge models encode the observed mass spectra into latent representations from which peptides are predicted auto-regressively. However, the issue of missing fragmentation, attributable to factors such as suboptimal fragmentation efficiency and instrumental constraints, presents a formidable challenge in practical applications. To tackle this obstacle, we propose a novel computational paradigm called $\underline{\textbf{L}}$atent $\underline{\textbf{I}}$mputation before $\underline{\textbf{P}}$rediction (LIPNovo). LIPNovo is devised to compensate for missing fragmentation information within observed spectra before executing the final peptide prediction. Rather than generating raw missing data, LIPNovo performs imputation in the latent space, guided by the theoretical peak profile of the target peptide sequence. The imputation process is conceptualized as a set-prediction problem, utilizing a set of learnable peak queries to reason about the relationships among observed peaks and directly generate the latent representations of theoretical peaks through optimal bipartite matching. In this way, LIPNovo manages to supplement missing information during inference and thus boosts performance. Despite its simplicity, experiments on three benchmark datasets demonstrate that LIPNovo outperforms state-of-the-art methods by large margins. Code is available at https://github.com/usr922/LIPNovo.

Applications · Everything Else

Mingjun Wang, Yihan Wen, Bin Sun, Jianan Mu, Juan Li, Xiaoyi Wang, Jing Ye, Bei Yu, Huawei Li

Accurate and efficient timing prediction at the register-transfer level (RTL) remains a fundamental challenge in electronic design automation (EDA), particularly in striking a balance between accuracy and computational efficiency. While static timing analysis (STA) provides high-fidelity results through comprehensive physical parameters, its computational overhead makes it impractical for rapid design iterations. Conversely, existing RTL-level approaches sacrifice accuracy due to the limited physical information available. We propose RTLDistil, a novel cross-stage knowledge distillation framework that bridges this gap by transferring precise physical characteristics from a layout-aware teacher model (Teacher GNN) to an efficient RTL-level student model (Student GNN), both implemented as graph neural networks (GNNs). RTLDistil efficiently predicts key timing metrics, such as arrival time (AT), and employs a multi-granularity distillation strategy that captures timing-critical features at node, subgraph, and global levels. Experimental results demonstrate that RTLDistil achieves significant improvement in RTL-level timing prediction error reduction, compared to state-of-the-art prediction models. This framework enables accurate early-stage timing prediction, advancing EDA's ``left-shift'' paradigm while maintaining computational efficiency. Our code and dataset will be publicly available at https://github.com/sklp-eda-lab/RTLDistil.

Applications · Chemistry, Physics, and Earth Sciences

Xihang Yue, Yi Yang, Linchao Zhu

Recent advances in operator learning have produced two distinct approaches for solving partial differential equations (PDEs): attention-based methods offering point-level adaptability but lacking spectral constraints, and spectral-based methods providing domain-level continuity priors but limited in local flexibility. This dichotomy has hindered the development of PDE solvers with both strong flexibility and generalization capability. This work introduces Holistic Physics Mixer (HPM), a novel framework that bridges this gap by integrating spectral and physical information in a unified space. HPM unifies both approaches as special cases while enabling more powerful spectral-physical interactions beyond either method alone. This enables HPM to inherit both the strong generalization of spectral methods and the flexibility of attention mechanisms while avoiding their respective limitations. Through extensive experiments across diverse PDE problems, we demonstrate that HPM consistently outperforms state-of-the-art methods in both accuracy and computational efficiency, while maintaining strong generalization capabilities with limited training data and excellent zero-shot performance on unseen resolutions.

Theory · Deep Learning

Edward Pearce-Crump

Incorporating permutation equivariance into neural networks has proven to be useful in ensuring that models respect symmetries that exist indata. Symmetric tensors, which naturally appearin statistics, machine learning, and graph theory,are essential for many applications in physics,chemistry, and materials science, amongst others. However, existing research on permutationequivariant models has not explored symmetrictensors as inputs, and most prior work on learningfrom these tensors has focused on equivarianceto Euclidean groups. In this paper, we presenttwo different characterisations of all linear permutation equivariant functions between symmetricpower spaces of $\mathbb{R}^{n}$. We show on two tasks thatthese functions are highly data efficient comparedto standard MLPs and have potential to generalisewell to symmetric tensors of different sizes.

Applications · Chemistry, Physics, and Earth Sciences

Jingxiang Qu, Wenhan Gao, Jiaxing Zhang, Xufeng Liu, Hua Wei, Haibin Ling, Yi Liu

3D Geometric Graph Neural Networks (GNNs) have emerged as transformative tools for modeling molecular data. Despite their predictive power, these models often suffer from limited interpretability, raising concerns for scientific applications that require reliable and transparent insights. While existing methods have primarily focused on explaining molecular substructures in 2D GNNs, the transition to 3D GNNs introduces unique challenges, such as handling the implicit dense edge structures created by a cutoff radius. To tackle this, we introduce a novel explanation method specifically designed for 3D GNNs, which localizes the explanation to the immediate neighborhood of each node within the 3D space. Each node is assigned an radius of influence, defining the localized region within which message passing captures spatial and structural interactions crucial for the model's predictions. This method leverages the spatial and geometric characteristics inherent in 3D graphs. By constraining the subgraph to a localized radius of influence, the approach not only enhances interpretability but also aligns with the physical and structural dependencies typical of 3D graph applications, such as molecular learning.

Applications · Chemistry, Physics, and Earth Sciences

Shijian Zheng, Fangxiao Jin, Shuhai Zhang, Quan Xue, Mingkui Tan

Electromagnetic structure (EMS) design plays a critical role in developing advanced antennas and materials, but remains challenging due to high-dimensional design spaces and expensive evaluations. While existing methods commonly employ high-quality predictors or generators to alleviate evaluations, they are often data-intensive and struggle with real-world scale and budget constraints. To address this, we propose a novel method called Progressive Quadtree-based Search (PQS). Rather than exhaustively exploring the high-dimensional space, PQS converts the conventional image-like layout into a quadtree-based hierarchical representation, enabling a progressive search from global patterns to local details. Furthermore, to lessen reliance on highly accurate predictors, we introduce a consistency-driven sample selection mechanism. This mechanism quantifies the reliability of predictions, balancing exploitation and exploration when selecting candidate designs. We evaluate PQS on two real-world engineering tasks, i.e., Dual-layer Frequency Selective Surface and High-gain Antenna. Experimental results show that our method can achieve satisfactory designs under limited computational budgets, outperforming baseline methods. In particular, compared to generative approaches, it cuts evaluation costs by 75∼85%, effectively saving 20.27∼38.80 days of product designing cycle.

Applications · Chemistry, Physics, and Earth Sciences

Wenyin Zhou, Christopher I Sprague, Vsevolod Viliuga, Matteo Tadiello, Arne Elofsson, Hossein Azizpour

Molecular structure generation is a fundamental problem that involves determining the 3D positions of molecules' constituents. It has crucial biological applications, such as molecular docking, protein folding, and molecular design.Recent advances in generative modeling, such as diffusion models and flow matching, have made great progress on these tasks by modeling molecular conformations as a distribution.In this work, we focus on flow matching and adopt an energy-based perspective to improve training and inference of structure generation models. Our view results in a mapping function, represented by a deep network, that is directly learned to \textit{iteratively} map random configurations, i.e. samples from the source distribution, to target structures, i.e. points in the data manifold. This yields a conceptually simple and empirically effective flow matching setup that is theoretically justified and has interesting connections to fundamental properties such as idempotency and stability, as well as the empirically useful techniques such as structure refinement in AlphaFold. Experiments on protein docking as well as protein backbone generation consistently demonstrate the method's effectiveness, where it outperforms recent baselines of task-associated flow matching and diffusion models, using a similar computational budget.

Applications · Chemistry, Physics, and Earth Sciences

Yeyun Chen, Jiangming Shi

The progress in materials science and drug discovery is impeded by the availability of labeled data and the high costs of manual annotation, driving the need for efficient strategies to capture molecular representations and enable accurate predictions. Pretrained Graph Neural Networks have shown promise in capturing universal molecular representations, but adapting them to task-specific applications remains challenging. In this paper, we propose Multilevel Informed Prompt-Tuning (MIPT), a novel framework for effectively tailoring pretrained models to molecule-related tasks. MIPT utilizes a lightweight, multi-level prompt learning module to capture node-level and graph-level task-specific knowledge, ensuring adaptable and efficient tuning. Additionally, a noise penalty mechanism is introduced to address mismatches between pretrained representations and downstream tasks, reducing irrelevant or noisy information. Experimental results show that MIPT surpasses all baselines, aligning graph space and task space while achieving significant improvements in molecule-related tasks, demonstrating its scalability and versatility for molecular tasks.

Applications · Chemistry, Physics, and Earth Sciences

Minghao Xu, Jiaze Song, Keming Wu, Xiangxin Zhou, Bin Cui, Wentao Zhang

Understanding the various properties of glycans with machine learning has shown some preliminary promise. However, previous methods mainly focused on modeling the backbone structure of glycans as graphs of monosaccharides (i.e., sugar units), while they neglected the atomic structures underlying each monosaccharide, which are actually important indicators of glycan properties. We fill this blank by introducing the GlycanAA model for All-Atom-wise Glycan modeling. GlycanAA models a glycan as a heterogeneous graph with monosaccharide nodes representing its global backbone structure and atom nodes representing its local atomic-level structures. Based on such a graph, GlycanAA performs hierarchical message passing to capture from local atomic-level interactions to global monosaccharide-level interactions. To further enhance model capability, we pre-train GlycanAA on a high-quality unlabeled glycan dataset, deriving the PreGlycanAA model. We design a multi-scale mask prediction algorithm to endow the model about different levels of dependencies in a glycan. Extensive benchmark results show the superiority of GlycanAA over existing glycan encoders and verify the further improvements achieved by PreGlycanAA. We maintain all resources at https://github.com/kasawa1234/GlycanAA.

Applications · Chemistry, Physics, and Earth Sciences

Shanda Li, Shinjae Yoo, Yiming Yang

Fourier Neural Operators (FNOs) offer a principled approach for solving complex partial differential equations (PDEs). However, scaling them to handle more complex PDEs requires increasing the number of Fourier modes, which significantly expands the number of model parameters and makes hyperparameter tuning computationally impractical. To address this, we introduce $\mu$**Transfer-FNO**, a zero-shot hyperparameter transfer technique that enables optimal configurations, tuned on smaller FNOs, to be directly applied to billion-parameter FNOs _without_ additional tuning. Building on the Maximum Update Parametrization ($\mu$P) framework, we mathematically derive a parametrization scheme that facilitates the transfer of optimal hyperparameters across models with different numbers of Fourier modes in FNOs, which is validated through extensive experiments on various PDEs. Our empirical study shows that $\mu$Transfer-FNO reduces computational cost for tuning hyperparameters on large FNOs while maintaining or improving accuracy.

Applications · Computer Vision

Fanqing Meng, Jiaqi Liao, Xinyu Tan, Quanfeng Lu, WENQI SHAO, Kaipeng Zhang, Yu Cheng, Dianqi Li, Ping Luo

Text-to-video (T2V) models like Sora have made significant strides in visualizing complex prompts, which is increasingly viewed as a promising path towards constructing the universal world simulator. Cognitive psychologists believe that the foundation for achieving this goal is the ability to understand intuitive physics. However, the capacity of these models to accurately represent intuitive physics remains largely unexplored. To bridge this gap, we introduce PhyGenBench, a comprehensive \textbf{Phy}sics \textbf{Gen}eration \textbf{Ben}chmark designed to evaluate physical commonsense correctness in T2V generation. PhyGenBench comprises 160 carefully crafted prompts across 27 distinct physical laws, spanning four fundamental domains, which could comprehensively assesses models' understanding of physical commonsense. Alongside PhyGenBench, we propose a novel evaluation framework called PhyGenEval. This framework employs a hierarchical evaluation structure utilizing appropriate advanced vision-language models and large language models to assess physical commonsense. Through PhyGenBench and PhyGenEval, we can conduct large-scale automated assessments of T2V models' understanding of physical commonsense, which align closely with human feedback. Our evaluation results and in-depth analysis demonstrate that current models struggle to generate videos that comply with physical commonsense. Moreover, simply scaling up models or employing prompt engineering techniques is insufficient to fully address the challenges presented by PhyGenBench (e.g., dynamic scenarios). We hope this study will inspire the community to prioritize the learning of physical commonsense in these models beyond entertainment applications. We will release the data and codes at https://github.com/OpenGVLab/PhyGenBench

Theory · Learning Theory

Alon Beck, Noam Levi, Yohai Bar-Sinai

We investigate the phenomenon of grokking -- delayed generalization accompanied by non-monotonic test loss behavior -- in a simple binary logistic classification task, for which "memorizing" and "generalizing" solutions can be strictly defined. Surprisingly, we find that grokking arises naturally even in this minimal model when the parameters of the problem are close to a critical point, and provide both empirical and analytical insights into its mechanism.Concretely, by appealing to the implicit bias of gradient descent, we show that logistic regression can exhibit grokking when the training dataset is nearly linearly separable from the origin and there is strong noise in the perpendicular directions.The underlying reason is that near the critical point, "flat" directions in the loss landscape with nearly zero gradient cause training dynamics to linger for arbitrarily long times near quasi-stable solutions before eventually reaching the global minimum.Finally, we highlight similarities between our findings and the recent literature, strengthening the conjecture that grokking generally occurs in proximity to the interpolation threshold, reminiscent of critical phenomena often observed in physical systems.

Deep Learning · Graph Neural Networks

Huayu Deng, Xiangming Zhu, Yunbo Wang, Xiaokang Yang

Graph neural networks have been a powerful tool for mesh-based physical simulation. To efficiently model large-scale systems, existing methods mainly employ hierarchical graph structures to capture multi-scale node relations. However, these graph hierarchies are typically manually designed and fixed, limiting their ability to adapt to the evolving dynamics of complex physical systems. We propose EvoMesh, a fully differentiable framework that jointly learns graph hierarchies and physical dynamics, adaptively guided by physical inputs. EvoMesh introduces anisotropic message passing, which enables direction-specific aggregation of dynamic features between nodes within each hierarchy, while simultaneously learning node selection probabilities for the next hierarchical level based on physical context. This design creates more flexible message shortcuts and enhances the model's capacity to capture long-range dependencies. Extensive experiments on five benchmark physical simulation datasets show that EvoMesh outperforms recent fixed-hierarchy message passing networks by large margins. The project page is available at https://hbell99.github.io/evo-mesh/.