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DPA-2:a large atomic model as a multitask learner

npj computational Materials 2024年第1期10卷 185-199页

作者： Duo Zhang Xinzijian Liu Xiangyu Zhang Chengqian Zhang Chun Cai Hangrui Bi Yiming Du Xuejian Qin Anyang Peng Jiameng Huang Bowen Li Yifan Shan Jinzhe Zeng Yuzhi Zhang Siyuan Liu Yifan Li Junhan Chang Xinyan Wang Shuo Zhou Jianchuan Liu Xiaoshan Luo Zhenyu Wang Wanrun Jiang Jing Wu Yudi Yang Jiyuan Yang Manyi Yang Fu-Qiang Gong Linshuang Zhang Mengchao Shi Fu-Zhi Dai Darrin M.York Shi Liu Tong Zhu Zhicheng Zhong Jian Lv Jun Cheng Weile Jia Mohan Chen Guolin Ke Weinan E Linfeng Zhang Han Wang AI for Science Institute BeijingP.R.China DP Technology BeijingP.R.China Academy for Advanced Interdisciplinary Studies Peking UniversityBeijingP.R.China State Key Lab of Processors Institute of Computing TechnologyChinese Academy of SciencesBeijingP.R.China University of Chinese Academy of Sciences BeijingP.R.China HEDPS CAPTCollege of EngineeringPeking UniversityBeijingP.R.China Ningbo Institute of Materials Technology and Engineering Chinese Academy of SciencesNingboP.R.China CAS Key Laboratory of Magnetic Materials and Devices and Zhejiang Province Key Laboratory of Magnetic Materials and Application Technology Chinese Academy of SciencesNingboP.R.China School of Electronics Engineering and Computer Science Peking UniversityBeijingP.R.China Shanghai Engineering Research Center of Molecular Therapeutics&New Drug Development School of Chemistry and Molecular EngineeringEast China Normal UniversityShanghaiP.R.China Laboratory for Biomolecular Simulation Research Institute for Quantitative Biomedicine and Department of Chemistry and Chemical BiologyRutgers UniversityPiscatawayNJUSA Department of Chemistry Princeton UniversityPrincetonNJUSA College of Chemistry and Molecular Engineering Peking UniversityBeijingP.R.China Yuanpei College Peking UniversityBeijingP.R.China School of Electrical Engineering and Electronic Information Xihua UniversityChengduP.R.China State Key Laboratory of Superhard Materials College of PhysicsJilin UniversityChangchunP.R.China Key Laboratory of Material Simulation Methods&Software of Ministry of Education College of PhysicsJilin UniversityChangchunP.R.China International Center of Future Science Jilin UniversityChangchunP.R.China Key Laboratory for Quantum Materialsof Zhejiang Province Department of PhysicsSchool of ScienceWestlake UniversityHangzhouP.R.China Atomistic Simulations Italian Institute of TechnologyGenovaItaly State Key Laboratory of Physical Chemistry of Solid Surface iChEMCollege of Chemistry and Chemical EngineeringXiame

The rapid advancements in artificial intelligence(AI)are catalyzing transformative changes in atomic modeling,simulation,and ***-driven potential energy models havedemonstrated the capability to conduct large-scale,long-duration simulations with the accuracy of ab initio electronic structure ***,the model generation process remains a bottleneck for large-scale *** propose a shift towards a model-centric ecosystem,wherein a large atomic model(LAM),pretrained across multiple disciplines,can be efficiently fine-tuned and distilled for various downstream tasks,thereby establishing a new framework for molecular *** this study,we introduce the DPA-2 architecture as a prototype for ***-trained on a diverse array of chemical and materials systemsusing a multi-task approach,DPA-2demonstrates superior generalization capabilities across multiple downstream tasks compared to the traditional single-task pre-training and fine-tuning *** approach sets the stage for the development and broad application of LAMs in molecular and materials simulation research.

关键词： DPA establishing thereby

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TempCast: A Multi-modal Transformer for Short-Term Temperature Forecasting

TempCast: A Multi-modal Transformer for Short-Term Temperatu...

引用

IEEE International Conference on Cloud Computing and Intelligence Systems (CCIS)

作者： Wei Zhang Yang Cao Jun-Hai Zhai Ziyao Mu Shuai Zhang Hebei Key Laboratory of Machine Learning and Computational Intelligence College of Mathematics and Information Science Hebei University Hebei China Unit 78127 of the Chinese People’s Liberation Army Chengdu China

ISBN: (纸本)9781665456579

Accurate weather forecasting benefits us in a variety of ways, from scheduling flights to agricultural harvests. However, existing temperature forecasting models have two problems, one is the accumulation of errors caused by autoregressive models, and the other is difficult to predict complex and varying temperatures such as those in highlands. In this paper, we proposed TempCast, a multi-modal Transformer model for short-term temperature prediction. The model has two features: (i) Modeling the features entirely by self-attention, which can effectively capture the exact long-term dependent coupling between output and input. And multiple predictions are obtained at once using a generative decoder, (ii) The modeling of multi-source data through a decoupled multi-modal fusion mechanism can effectively come to cope with the drastic changes of weather in highlands and mountains, etc. The experimental results show that the method can well achieve short-term temperature prediction and significantly outperforms all traditional methods in several indicators. The method also provides a new solution idea for multi-modal temperature prediction. Our code and data are available at https://***/Adam618/Temp Cast.

关键词： Temperature distribution Fuses computational modeling Weather forecasting Predictive models Transformers Data models

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Regularizing Model Predictive Control for pixel-based long-horizon tasks

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Applied Soft Computing 2025年

作者： Yao-Hui Li Feng Zhang Qiang Hua Chun-Ru Dong Hebei Key Laboratory of Machine Learning and Computational Intelligence College of Mathematics and Information Science Hebei University Baoding PR China

Planning has been proven to be an effective strategy for dealing with complex tasks in environments. However, due to the constraints of computational budget and the accumulated model biases, planning for pixel-based long horizon tasks with limited samples remains a great challenge. To address this issue, a R egularized M odel P redictive C ontrol ( RMPC ) was proposed in this study. RMPC performs trajectory optimization using short-term reward estimates and long-term return estimates, which avoids the high burden of long-horizon planning. Additionally, an implicit regularization mechanism is employed to improve the robustness of the generated environment model and reliability of the value function estimation, which helps to reduce the risk of accumulated model biases. Extensive comparison experiments and ablation studies are performed on the benchmark datasets for evaluating the proposed RMPC. And empirical results show that RMPC outperforms the previous SOTA algorithms in terms of sample-efficiency (20.88% performance improvement) and model stability (56.39% standard deviation reduction) on pixel-based continuous control tasks from DMControl-100k benchmark. Our code is available at: https://***/Arya87/RMPC .

关键词：

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Towards Scalable and Deep Graph Neural Networks via Noise Masking 39

Towards Scalable and Deep Graph Neural Networks via Noise Ma...

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39th Annual AAAI Conference on Artificial Intelligence, AAAI 2025

作者： Liang, Yuxuan Zhang, Wentao Sheng, Zeang Yang, Ling Xu, Quanqing Jiang, Jiawei Tong, Yunhai Cui, Bin School of Intelligence Science and Technology Peking University China Center for Machine Learning Research Peking University China School of CS Key Laboratory of High Confidence Software Technologies (MOE) Peking University China OceanBase Ant Group China School of Computer Science Wuhan University China Institute of Computational Social Science Peking University Qingdao China

ISBN: (纸本)157735897X

In recent years, Graph Neural Networks (GNNs) have achieved remarkable success in many graph mining tasks. However, scaling them to large graphs is challenging due to the high computational and storage costs of repeated feature propagation and non-linear transformation during training. One commonly employed approach to address this challenge is model-simplification, which only executes the Propagation (P) once in the pre-processing, and Combine (C) these receptive fields in different ways and then feed them into a simple model for better performance. Despite their high predictive performance and scalability, these methods still face two limitations. First, existing approaches mainly focus on exploring different C methods from the model perspective, neglecting the crucial problem of performance degradation with increasing P depth from the data-centric perspective, known as the over-smoothing problem. Second, pre-processing overhead takes up most of the end-to-end processing time, especially for large-scale graphs. To address these limitations, we present random walk with noise masking (RMask), a plug-and-play module compatible with the existing model-simplification works. This module enables the exploration of deeper GNNs while preserving their scalability. Unlike the previous model-simplification works, we focus on continuous P and found that the noise existing inside each P is the cause of the over-smoothing issue, and use the efficient masking mechanism to eliminate them. Experimental results on six real-world datasets demonstrate that model-simplification works equipped with RMask yield superior performance compared to their original version and can make a good trade-off between accuracy and efficiency. Copyright © 2025, Association for the Advancement of Artificial Intelligence (***). All rights reserved.

关键词： Graph neural networks

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Perturbation Analysis of Error Bounds for Convex Functions on Banach Spaces

arXiv

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arXiv 2024年

作者： Wei, Zhou Théra, Michel Yao, Jen-Chih Hebei Key Laboratory of Machine Learning and Computational Intelligence College of Mathematics and Information Science Hebei University Baoding071002 China XLIM UMR CNRS 7252 Université de Limoges Limoges France Research Center for Interneural Computing China Medical University Hospital China Medical University Taichung Taiwan Academy of Romanian Scientists Bucharest50044 Romania

This paper focuses on the stability of both local and global error bounds for a proper lower semicontinuous convex function defined on a Banach space. Without relying on any dual space information, we first provide precise estimates of error bound moduli using directional derivatives. For a given proper lower semicontinuous convex function on a Banach space, we prove that the stability of local error bounds under small perturbations is equivalent to the directional derivative at a reference point having a non-zero minimum over the unit sphere. Additionally, the stability of global error bounds is shown to be equivalent to the infimum of the directional derivatives, at all points on the boundary of the solution set, being bounded away from zero over some neighborhood of the unit sphere. © 2024, CC0.

关键词： Banach spaces

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On Error Bounds of Inequalities in Asplund Spaces

arXiv

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arXiv 2023年

Error bounds are central objects in optimization theory and its applications. They were for a long time restricted only to the theory before becoming over the course of time a field of itself. This paper is devoted to the study of error bounds of a general inequality defined by a proper lower semicontinuous function on an Asplund space. Even though the results of the dual characterization on the error bounds of a general inequality (if one drops the convexity assumption) may not be valid, several necessary dual conditions are still obtained in terms of Fréchet/Mordukhovich subdifferentials of the concerned function at points in the solution set. Moreover, for an inequality defined by a composite-convex function that is to say by a function which is the composition of a convex function with a smooth mapping, such dual conditions also turn out to be sufficient to have the error bound property. Our work is an extension of results on dual characterizations of convex inequalities to the possibly non-convex case. © 2023, CC0.

关键词： Site selection

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Atomic Filter: a Weak Form of Shift Operator for Graph Signals

arXiv

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arXiv 2022年

作者： Yang, Lihua Zhang, Qing Zhang, Qian Huang, Chao School of Mathematics Sun Yat-sen University Guangzhou510275 China Guangdong Province Key Laboratory of Computational Science China College of Mathematics and Statistics Shenzhen University Shenzhen518060 China Shenzhen Key Laboratory of Advanced Machine Learning and Applications Shenzhen University Shenzhen518060 China

The shift operation plays a crucial role in the classical signal processing. It is the generator of all the filters and the basic operation for time-frequency analysis, such as windowed Fourier transform and wavelet transform. With the rapid development of internet technology and big data science, a large amount of data are expressed as signals defined on graphs. In order to establish the theory of filtering, windowed Fourier transform and wavelet transform in the setting of graph signals, we need to extend the shift operation of classical signals to graph signals. It is a fundamental problem since the vertex set of a graph is usually not a vector space and the addition operation cannot be defined on the vertex set of the graph. In this paper, based on our understanding on the core role of shift operation in classical signal processing we propose the concept of atomic filters, which can be viewed as a weak form of the shift operator for graph signals. Then, we study the conditions such that an atomic filter is norm-preserving, periodic, or real-preserving. The property of real-preserving holds naturally in the classical signal processing, but no the research has been reported on this topic in the graph signal setting. With these conditions we propose the concept of normal atomic filters for graph signals, which degenerates into the classical shift operator under mild conditions if the graph is circulant. Typical examples of graphs that have or have not normal atomic filters are given. Finally, as an application, atomic filters are utilized to construct time-frequency atoms which constitute a frame of the graph signal space. Copyright © 2022, The Authors. All rights reserved.

关键词： Wavelet transforms

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Discovery of High-Temperature Superconducting Ternary Hydrides via Deep learning

arXiv

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arXiv 2025年

作者： Wang, Xiaoyang Zhang, Chengqian Wang, Zhenyu Liu, Hanyu Lv, Jian Wang, Han Weinan, E. Ma, Yanming National Key Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Fenghao East Road 2 Beijing100094 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China Key Laboratory of Material Simulation Methods & Software of Ministry of Education State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun130012 China International Center of Future Science Jilin University Changchun130012 China HEDPS CAPT College of Engineering Peking University Beijing100871 China AI for Science Institute Beijing100080 China Center for Machine Learning Research Peking University Beijing100871 China School of Mathematical Sciences Peking University Beijing100871 China

The discovery of novel high-temperature superconductor materials holds transformative potential for a wide array of technological applications. However, the combinatorially vast chemical and configurational search space poses a significant bottleneck for both experimental and theoretical investigations. In this study, we employ the design of high-temperature ternary superhydride superconductors as a representative case to demonstrate how this challenge can be well addressed through a deep-learning-driven theoretical framework. This framework integrates high-throughput crystal structure exploration, physics-informed screening, and accurate prediction of superconducting critical temperatures. Our approach enabled the exploration of approximately 36 million ternary hydride structures across a chemical space of 29 elements, leading to the identification of 144 potential high-Tc superconductors with predicted Tc > 200 K and superior thermodynamic stability at 200 GPa. Among these, 129 compounds spanning 27 novel structural prototypes are reported for the first time, representing a significant expansion of the known structural landscape for hydride superconductors. This work not only greatly expands the known repertoire of high-Tc hydride superconductors but also establishes a scalable and efficient methodology for navigating the complex landscape of multinary hydrides. © 2025, CC BY.

关键词： High temperature superconductors

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Primal Characterizations of Stability of Error Bounds for Semi-infinite Convex Constraint Systems in Banach Spaces

arXiv

引用

arXiv 2023年

作者： Wei, Zhou Théra, Michel Yao, Jen-Chih Hebei Key Laboratory of Machine Learning and Computational Intelligence College of Mathematics and Information Science Hebei University Baoding071002 China XLIM UMR CNRS 7252 Université de Limoges Limoges France Federation University Australia Ballarat Australia Research Center for Interneural Computing China Medical University Hospital China Medical University Taichung Taiwan

This article is devoted to the stability of error bounds (local and global) for semi-infinite convex constraint systems in Banach spaces. We provide primal characterizations of the stability of local and global error bounds when systems are subject to small perturbations. These characterizations are given in terms of the directional derivatives of the functions that enter into the definition of these systems. It is proved that the stability of error bounds is essentially equivalent to verifying that the optimal values of several minimax problems, defined in terms of the directional derivatives of the functions defining these systems, are outside of some neighborhood of zero. Moreover, such stability only requires that all component functions entering the system have the same linear perturbation. When these stability results are applied to the sensitivity analysis of Hoffman’s constants for semi-infinite linear systems, primal criteria for Hoffman’s constants to be uniformly bounded under perturbations of the problem data are *** Codes 90C31, 90C25, 49J52, 46B20 © 2023, CC0.

关键词： Sensitivity analysis

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Subtransversality and Strong CHIP of Closed Sets in Asplund Spaces

arXiv

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arXiv 2023年

In this paper, we mainly study subtransversality and two types of strong CHIP (given via Fréchet and limiting normal cones) for a collection of finitely many closed sets. We first prove characterizations of Asplund spaces in terms of subtransversality and intersection formulae of Fréchet normal cones. Several necessary conditions for subtransversality of closed sets are obtained via Fréchet/limiting normal cones in Asplund spaces. Then, we consider subtransversality for some special closed sets in convex-composite optimization. In this frame we prove an equivalence result on subtransversality, strong Fréchet CHIP and property (G) so as to extend a duality characterization of subtransversality of finitely many closed convex sets via strong CHIP and property (G) to the possibly non-convex case. As applications, we use these results on subtransversality and strong CHIP to study error bounds of inequality systems and give several dual criteria for error bounds via Fréchet normal cones and subdifferentials. © 2023, CC0.

关键词： Convex optimization

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