First-Principles Calculation

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2 papers in the last four weeks, down 33% on the four weeks before. 0.0% of all new papers.

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  1. Atoms to Processes: The Role of Artificial Intelligence and Machine Learning in Chemical Engineering

    Oct 1, 2026Michael Baldea, Linda J. Broadbelt, Marianthi G. Ierapetritou +17Chemical Process SystemsFirst-Principles Calculation

    McKetta Department of Chemical Engineering and Oden Institute for Chemical Engineering and Sciences, The University of Texas at Austin, Austin, TX 78731, USA · Department of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208, USA · Department of Chemical and Biomolecular Engineering, University of Delaware, Newark, DE 19716, USA +13

  2. SoLiD26: A First Principles Solid-Liquid Interface Dataset for Machine-learned Interatomic Potentials

    Sep 23, 2026Jonas Busk, Emil J. P. Frost, Yogeshwaran Krishnan +7Interatomic PotentialsMolecular Dynamics

    Department of Energy Conversion and Storage, Technical University of Denmark, Kongens Lyngby, Denmark. · Pioneer Center for Accelerating P2X Materials Discovery (CAPeX), Technical University of Denmark, Kongens Lyngby, Denmark.

  3. Physics-Informed Neural Network Surrogate for Oxygen Vacancy Dynamics in epitaxial SrTiO3\mathrm{SrTiO_3} on Si memristors via Dynamic Spectral Optimization

    Sep 2, 2026Rodion Podorozhny, Nikoleta Theodoropoulou, Jelena TešićReram CrossbarParametric Physics-Informed Neural Network

    Dept. of Computer Science, Texas State University, San Marcos, TX, USA · Dept. of Physics, Texas State University, San Marcos, TX, USA

  4. AdaptNTK: Adaptive Uncertainty Quantification and Active Learning for Neural Network Potentials

    Aug 31, 2026Prajwal Ananth, Shuwen YueInteratomic PotentialsActive Learning

    Center for Applied Mathematics, Cornell University, Ithaca, NY, USA · R. F. Smith School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, NY, USA

  5. Toward a First-Principles Update Geometry for the Language-Model Head

    Aug 23, 2026Aditya Somasundaram, Charles Guille-Escuret, Alexander Moreno +2Spectral NormMulti-Head Attention

    MBZUAI

  6. When May a Model Replace the Experiment? Audits, Licenses, and the Price of Trust in Surrogate-Driven Design

    Aug 2, 2026Shuangxiu, Ma, Wenhe +1Model AuditingSurrogate Gradient

    Max · William G. Lowrie Department of Chemical and Biomolecular Engineering, The Ohio State University, Columbus, Ohio 43210, United States · Zachary +1

  7. A Physics-Chemistry-Informed Neural Network (PCINN) for Real-Time Spatial-ALD Coverage Prediction and Reliable Kinetics Inversion

    Jul 31, 2026Ning Hu, Chang Liu, Yunlei Jiang +1KineticsParametric Physics-Informed Neural Network

    School of Mechanical Engineering, Hangzhou Dianzi University, Hangzhou, China · Information Engineering School, Hangzhou Dianzi University, Hangzhou, China

  8. Recursive transformers for semiconductor thermo-mechanical reliability

    Jul 28, 2026Kart-leong LimEnergy-Based TransformerSurrogate Models

    Institute of Microelectronics (IME), Agency for Science, Technology and Research (A*STAR), Singapore

  9. A First-Principles Theory of Slow Thinking and Active Perception

    Jul 9, 2026Hongkang Yang, Zhi-Qin John Xu, Feiyu Xiong +1Cognitive ScienceModel Activations

    1MemTensor (Shanghai) Technology Co., Ltd. · Institute for Advanced Algorithms Research, Shanghai · 3Shanghai JiaoTong University +1

  10. FirstResearch: Auditable Question Formation for LLM Scientific Discovery Agents

    Jul 6, 2026Yufeng WangFrontier Large Language Model AgentsFirst-Principles Calculation

  11. Predictable GRPO: A Closed-Form Model of Training Dynamics

    Jun 29, 2026Rajat Ghosh, Datta Nimmaturi, Aryan Singhal +4Repair-Based Group-Relative Policy OptimizationMean-Field Limit

    Nutanix San Jose, USA · Unsloth Hyderabad, India · Nutanix2026 San Jose, USA +1

  12. A First-Principles Derivation of LLM Policy Optimization: From Expected Reward to GRPO and Its Structural Extensions

    Jun 15, 2026Jianghan Shen, Siqi Luo, Yue Li +9Large Language Model Policy OptimizationTrajectory Generation

    1Nanjing University · 2Shanghai Artificial Intelligence Laboratory · 3Shanghai Jiao Tong University +4

  13. InvDesMobility: a reliability-gated first-principles feedback framework for closed-loop materials discovery

    Jun 15, 2026Wen-Kao Li, Ze-Feng Gao, Peng-Jie Guo +2Data-Driven Materials DiscoveryGenerative Inverse Design

    School of Physics and Key Laboratory of Quantum State Construction (Ministry of Education), Renmin University of China, Beijing 100872, China

  14. Bayesian Optimization of a Multi-Product Chemical Reactor Using Composite Models and Partial Physics Knowledge

    Jun 7, 2026Liqiu Dong, Marta Zagórowska, Mehmet MercangözChemical Process SystemsBayesian Optimization

    Department of Chemical Engineering, Imperial College London, London, UK · DCSC, Delft University of Technology, Delft, Netherlands

  15. Benchmark Dataset for Catalysis on 2D MXenes

    May 30, 2026Pavlo Melnyk, Anmar Karmush, Mårten Wadenbäck +4Heterogeneous CatalysisFirst-Principles Calculation

    Computer Vision and Learning Systems, Department of Electrical Engineering (ISY) & AI4X, Linköping University (LiU), 58183 Linköping, Sweden. · Materials Design Division, Department of Physics, Chemistry and Biology (IFM), and Wallenberg Initiative Materials Science for Sustainability (WISE); Linköping University (LiU), 58183 Linköping, Sweden. · Wallenberg Initiative Materials Science for Sustainability (WISE); Linköping University (LiU), 58183 Linköping, Sweden.

  16. AutoDFT: A Closed-Loop Multi-Agent Framework for Autonomous DFT Calculations

    May 25, 2026Penghui Yang, Zhonghan Zhang, Yue Li +6Density Functional TheoryFirst-Principles Calculation

    Nanyang Technological University, Singapore · Singapore Management University

  17. Learning to Think in Physics: Breaking Shortcut Learning in Scientific Diffusion via Representation Alignment

    May 20, 2026Haozhe Jia, Pengyu Yin, Wenshuo Chen +6Physics-Guided DiffusionPartial Differential Equations

    The Hong Kong University of Science and Technology (Guangzhou), Guangzhou, China · Shandong University, Jinan, China · Data61/CSIRO, Australia +5

  18. A self-evolving agent for explainable diagnosis of DFT-experiment band-gap mismatch

    Apr 29, 2026Yue Li, Bijun TangDensity Functional TheoryFirst-Principles Calculation

    School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798.

  19. Crystal Fractional Graph Neural Network for Energy Prediction of High-Entropy Alloys

    Apr 26, 2026Takanori Kotama, Yang HuangCrystal Structure PredictionFirst-Principles Calculation

    School of Informatics, Nagoya University, Nagoya 4648601, Japan · University of Science and Technology of China, Hefei 230026, China · Suzhou Institute for Advanced Research, University of Science and Technology of China, Suzhou 215213, China

  20. Expanding the extreme-k dielectric materials space through physics-validated generative reasoning

    Apr 22, 2026Hossain Hridoy, Tahiya Chowdhury, Md Shafayat HossainData-Driven Materials DiscoveryMaterials Science

    Department of Chemical Engineering, Bangladesh University of Engineering and Technology, Dhaka, Bangladesh. · Department of Computer Science, Colby College, Waterville, ME, USA. · Department of Materials Science and Engineering, University of California, Los Angeles, CA, USA. +2

  21. Dissipative Latent Residual Physics-Informed Neural Networks for Modeling and Identification of Electromechanical Systems

    Apr 20, 2026Youyuan Long, Gokhan Solak, Arash AjoudaniParametric Physics-Informed Neural NetworkLatent Dynamics

    Human-Robot Interfaces and Interaction Lab, Istituto Italiano di Tecnologia, 16163 Genoa, Italy

  22. NextCrystal: a Symmetry-Driven Generative Framework for Crystal Structure Prediction

    Feb 19, 2026Jinming Mu, Lixin He, Xudong Zhu +1Crystal StructureCrystal

    Laboratory of Quantum Information, University of Science and Technology of China, Hefei 230026, Anhui, China · Institute of Artificial Intelligence, Hefei Comprehensive National Science Center, Hefei 230088, Anhui, China

  23. Predicting magnetism with first-principles AI

    Feb 9, 2026Max Geier, Liang FuFirst-Principles CalculationMagnetic Tunnel Junction

    Department of Physics, Massachusetts Institute of Technology, Cambridge, MA 02139, USA

  24. VASP Agent: An Agentic Framework for Autonomous First-principles Calculations

    Dec 22, 2025Zeyu Xia, Jinzhe Ma, Congjie Zheng +11Agentic FrameworkFirst-Principles Calculation

    Shanghai Artificial Intelligence Laboratory, Shanghai, 200232, China. · Department of Computer Science and Technology, Tsinghua University, Beijing, 100084, China. · School of Physical Science and Technology, ShanghaiTech University, Shanghai, 201210, China. +6

  25. Lag Operator SSMs: A Geometric Framework for Structured State Space Modeling

    Dec 22, 2025Sutashu Tomonaga, Kenji Doya, Noboru MurataState Space ModelsState Space

    Okinawa Institute of Science and Technology · Waseda University

  26. ADAPT: Lightweight, Long-Range Machine Learning Force Fields Without Graphs

    Sep 28, 2025Evan Dramko, Yihuang Xiong, Yizhi Zhu +4First-Principles CalculationPhotonic Transformer Accelerators

    Department of Computer Science, Rice University, Houston, TX, USA · Thayer School of Engineering, Dartmouth College, Hanover, NH, USA · Department of Materials Science and Nanoengineering, Rice University, Houston, TX, USA +2