Molecular Dynamics Simulation

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4 papers in the last four weeks, with none the four weeks before. 0.0% of all new papers.

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  1. PEACE: Covariant learning of nonadiabatic manifolds with parity-resolved Hamiltonians

    Oct 7, 2026Rongzhi Gao, Shuguang Chen, Yang Zhou +3Molecular Dynamics SimulationQuantum Chemistry

    Department of Chemistry, The University of Hong Kong, Pok Fu Lam, Hong Kong SAR, China · Hong Kong Quantum AI Lab, Pak Shek Kok, Hong Kong SAR, China · MattVerse Limited, Pak Shek Kok, Hong Kong SAR, China +1

  2. Learning consistent molecular mechanics force fields from first principles

    Oct 6, 2026Berkay Günes, Leif Seute, Jigyasa Nigam +1Parameter EstimationMolecular Dynamics Simulation

    Max Planck Institute for Polymer Research Mainz, Germany · Heidelberg University, Germany · Heidelberg Institute for Theoretical Studies, Germany +1

  3. Langevin Flow Maps: Efficient Molecular Dynamics and Transition Path Sampling

    Oct 5, 2026Sam McCallum, Niklas Rindtorff, Alexander Tong +1Stochastic Differential EquationsMachine Learning Interatomic Potentials

    University of Bath · AITHYRA

  4. SupraTITO: Transferable Generative Molecular Dynamics for Supramolecular Systems

    Oct 1, 2026Weilong Chen, Nuno Costa, Julija ZavadlavOperator LearningMolecular Dynamics Simulation

    MFM Lab, TUM, Germany · AMC, TUM, Germany

  5. Neural Transport Nested Sampling

    Sep 24, 2026David Yallup, Will HandleyMarkov Chain Monte CarloMolecular Dynamics Simulation

    Kavli Institute for Cosmology Cambridge Institute of Astronomy, University of Cambridge, Madingley Road, Cambridge, CB3 0HA, UK

  6. SPIBER: Reconstructing Free Energy Landscapes from Short, Unconverged Trajectories with Generative Flow Networks

    Sep 19, 2026Venkata Sai Sreyas Adury, Pratyush TiwaryFree Energy CalculationMolecular Dynamics Simulation

    Chemical Physics Program and Institute for Physical Science and Technology, University of Maryland, College Park 20742, USA · Biophysics Program and Institute for Physical Science and Technology, University of Maryland, College Park 20742, USA · Department of Chemistry and Biochemistry and Institute for Physical Science and Technology, University of Maryland, College Park 20742, USA +1

  7. Machine learning kinetics from molecular dynamics data

    Sep 15, 2026Jonathan Weare, Aaron R. DinnerMarkov ModelsMolecular Dynamics Simulation

    Courant Institute School of Mathematics, Computing, and Data Science, New York University, New York, New York 10012, United States · Department of Chemistry and James Franck Institute, University of Chicago, Chicago, Illinois 60637, United States

  8. Agent-MD: Selective LLM Intervention with Event-Driven Escalation for Stateful GCMC--MD Campaigns

    Aug 7, 2026Yijie Wang, Zhen-Yu Yin, Zhenheng Tang +1LLM Agent OrchestrationScientific Workflow Automation

    Department of Civil and Environmental Engineering, The Hong Kong Polytechnic University, Hong Kong SAR, China · Department of Computer Science and Engineering, The Hong Kong University of Science and Technology, Hong Kong SAR, China · Thrust of Artificial Intelligence, The Hong Kong University of Science and Technology (Guangzhou), Guangzhou, China

  9. A Multi-Agent Framework for Automated Coarse-Grained Molecular Dynamics of Polymers

    Aug 7, 2026Joohee Choi, Junhyeong Lee, Seunghwa RyuMolecular Dynamics Simulation

    Department of Mechanical Engineering, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Republic of Korea · KAIST InnoCORE PRISM-AI Center, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Republic of Korea · Department of AX, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Republic of Korea

  10. MDArena: Evaluating Coding Agents on Realistic Molecular Dynamics Workflows

    Jul 31, 2026Nithishwer Mouroug Anand, Wei-Tse Hsu, Kyle Vaccaro +6Coding AgentsScientific Code Generation

    Department of Biochemistry, University of Oxford · Scripps Research Institute

  11. Implicit Machine Learning Force Fields Accelerate Molecular Dynamics Simulations

    Jul 31, 2026Johannes Maeß, Leon Werner, J. Thorben Frank +5Implicit Neural RepresentationsMachine Learning Interatomic Potentials

    BIFOLD, Berlin, Germany. · Machine Learning Group, TU Berlin, Berlin, Germany. · Department of Artificial Intelligence, Korea University, Seoul, South Korea. +1

  12. Graph-Theoretic Neural Network Fragmentation with Covariant Direct Molecular Force Learning: Enabling Coupled-Cluster Accuracy AIMD for Fluxional Systems

    Jul 23, 2026Xiao Zhu, Srinivasan S. IyengarMachine Learning Interatomic PotentialsEquivariant Neural Networks

    Department of Chemistry, Department of Physics, and the Indiana University Quantum Science and Engineering Center (IU-QSEC), Indiana University, 800 E. Kirkwood Ave, Bloomington, IN-47405

  13. Nuclear Quantum Effects as a Denoising Problem

    Jul 22, 2026Weizhou Wang, Jonathan Weare, Aaron R. DinnerQuantum ChemistryMolecular Dynamics Simulation

    Department of Chemistry, University of Chicago, Chicago, Illinois 60637, USA · Courant Institute of Mathematical Sciences, New York University, New York, New York 10012, USA · James Franck Institute, University of Chicago, Chicago, Illinois 60637, USA

  14. Transferable Implicit Solvent Machine Learning Potential for Drugs and Proteins Approaching Ab Initio Accuracy

    Jul 12, 2026Jan Eckwert, Julija ZavadlavMachine Learning Interatomic PotentialsMolecular Dynamics Simulation

    1Multiscale Modeling of Fluid Materials, Department of Engineering Physics and Computation, TUM School of Engineering and Design and Department of Physics, TUM School of Natural Sciences, Technical University of Munich, Munich, 80333, Germany. · 2Atomistic Modeling Center, Munich Data Science Institute, Technical University of Munich, Garching, 85748, Germany.

  15. Unsupervised Thermodynamics of Molecular Diffusion Models: Action-Operator Semantics and Auditable Free-Energy Readout

    Jun 28, 2026Wenjie XiFree Energy CalculationMolecular Dynamics Simulation

    Department of Physics and HK Institute of Quantum Science & Technology, The University of Hong Kong, Pokfulam Road, Hong Kong, China

  16. Autoregressive Boltzmann Generators

    Jun 25, 2026Danyal Rehman, Charlie B. Tan, Yoshua Bengio +2Autoregressive GenerationMolecular Generation

    Mila – Québec AI Institute · Broad Institute of MIT & Harvard · Aithyra +4

  17. ASTEROID: A Spatiotemporal Information Transformer for Forecasting Multi-Step Time Series of Molecular Dynamics

    Jun 16, 2026Kexin Wu, Luonan Chen, Renxiao WangSpatiotemporal ForecastingMolecular Dynamics Simulation

    Department of Medicinal Chemistry, School of Pharmaceutical Sciences, Fudan University, 826 Zhangheng Road, Shanghai 201203, People's Republic of China · School of Mathematical Sciences and School of AI, Shanghai Jiao Tong University, Shanghai 200240, People's Republic of China

  18. MDForge: Agentic Molecular Dynamics Pipeline Design under Sparse Simulator Feedback

    Jun 11, 2026Zehong Wang, Yijun Ma, Connor R. Schmidt +7AI Agents for Scientific DiscoveryMolecular Dynamics Simulation

    University of Notre Dame · University of Connecticut

  19. Reactive Flux Matching: Mechanism Discovery and Adaptive Sampling of Rare Events

    Jun 4, 2026Rishal Aggarwal, David Ryan Koes, Nicholas M. Boffi +1Adaptive SamplingMolecular Dynamics Simulation

    CMU-Pitt Program in Computational Biology Dept. of Computational & Systems Biology University of Pittsburgh · Machine Learning Department Dept. of Mathematical Sciences Carnegie Mellon University · Courant Institute, New York University Machine Learning Lab +1

  20. Stein Kernelized Molecular Dynamics for Active Learning of Interatomic Potentials

    Jun 2, 2026Joanna Zou, Fraser Birks, Dallas Foster +1Machine Learning Interatomic PotentialsActive Learning

    Center for Computational Science & Engineering, Schwarzman College of Computing, MIT · Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick · NVIDIA

  21. Speculative Sampling For Faster Molecular Dynamics

    Jun 1, 2026Arthur Kosmala, Stephan Günnemann, Meng Gao +1Langevin DynamicsMolecular Dynamics Simulation

    1FAIR at Meta · School of Computation, Information & Technology, Technical University of Munich · 3Munich Data Science Institute +1

  22. Learning Implicit Bias in Generative Spaces for Accelerating Protein Dynamics Emulation

    Jun 1, 2026Kaihui Cheng, Zhiqiang Cai, Wenkai Xiang +4Diffusion Model SamplingAdaptive Sampling

    1Fudan University · 2Shanghai Academy of AI for Science · 3Shanghai Innovation Institute

  23. EvoMD-LLM: Learning the Language of Species Evolution in Reactive Molecular Dynamics

    May 28, 2026Zhichen Tang, Zhengzheng Dang, Yulin Chen +3Autoregressive Language ModelingLanguage Modeling

    Global College, Shanghai Jiao Tong University, Shanghai, China · Global Institute of Future Technology, Shanghai Jiao Tong University, Shanghai, China

  24. Hessian Matching for Machine-Learned Coarse-Grained Molecular Dynamics

    May 12, 2026Sanya Murdeshwar, Sanjit Shashi, Kevin Bachelor +3Machine Learning Interatomic PotentialsMolecular Dynamics Simulation

    University of California, Santa Cruz · GiwoTech Inc. · Pennsylvania State University

  25. Enabling Structure-Only Initialization and Out-of-Distribution Generalization in GNN-based Molecular Dynamics Simulators

    May 10, 2026S. A. Shteingolts, Salman N. Salman, Dan MendelsGraph Neural NetworksOOD Generalization

    The Wolfson Department of Chemical Engineering, Technion - Israel Institute of Technology, Haifa, 32000, Israel

  26. Teaching Molecular Dynamics to a Non-Autoregressive Ionic Transport Predictor

    May 10, 2026Jiyeon Kim, Byungju Lee, Won-Yong ShinMaterials Property PredictionMolecular Dynamics Simulation

    School of Mathematics and Computing (Computational Science and Engineering), Yonsei University, Seoul, Republic of Korea · Korea Institute of Science and Technology (KIST), Seoul, Republic of Korea · Nanoscience and Technology, KIST School, University of Science and Technology, Seoul, Republic of Korea

  27. MDGYM: Benchmarking AI Agents on Molecular Simulations

    May 9, 2026Vinay Kumar, Satyendra Rajput, Mausam +1AI Agents for Scientific DiscoveryAI Agent Evaluation

    Yardi School of Artificial Intelligence, Indian Institute of Technology Delhi · Department of Computer Science and Engineering, Indian Institute of Technology Delhi · Department of Civil and Environmental Engineering, Indian Institute of Technology Delhi +1

  28. Free Energy Surface Sampling via Reduced Flow Matching

    May 1, 2026Zichen Liu, Tiejun LiFree Energy CalculationFlow Matching

    Center for Data Science, Peking University · LMAM and School of Mathematical Sciences, Peking University · Center for Machine Learning Research, Peking University

  29. Learning Structure, Energy, and Dynamics: A Survey of Artificial Intelligence for Protein Dynamics

    Apr 28, 2026Haocheng Tang, Liang Shi, Ya-Shi Zhang +3Scientific MLMolecular Dynamics Simulation

    Mila – Quebec AI Institute · University of Pittsburgh · Work conducted during an internship at Mila +4

  30. Enhancing molecular dynamics with equivariant machine-learned densities

    Apr 27, 2026Mihail Bogojeski, Muhammad R. Hasyim, Leslie Vogt-Maranto +3Machine Learning Interatomic PotentialsQuantum Chemistry

    BIFOLD and Machine Learning Group, Technische Universität Berlin, Franklinstr. 28/29, 10587 Berlin, Germany · Department of Chemistry, New York University, New York, NY 10003, USA · Department of Artificial Intelligence, Korea University, Seoul 02841, Korea +5