Molecular Dynamics

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Period ending 2026-09-21

5 new papers

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Period ending 2026-09-14

3 new papers

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Period ending 2026-09-07

7 new papers

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175 papers

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  1. Active Learning for Gaussian Process Regression Under Self-Induced Boltzmann Weights

    May 11, 2026Jixiang Qing, Henry Moss, Matthias SachsGaussian ProcessActive Learning

  2. MolSight: Molecular Property Prediction with Images

    May 11, 2026Aaditya Baranwal, Akshaj Gupta, Yogesh S Rawat +1Molecular Property PredictionMolecular Graphs

  3. Metal-Sci: A Scientific Compute Benchmark for Evolutionary LLM Kernel Search on Apple Silicon

    May 10, 2026Víctor GallegoHigh-Performance ComputingMolecular Dynamics

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

    May 10, 2026S. A. Shteingolts, Salman N. Salman, Dan MendelsMolecular DynamicsInverse Design

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

    May 10, 2026Jiyeon Kim, Byungju Lee, Won-Yong ShinMolecular DynamicsDynamics Models

  6. Beyond the Black Box: An Interpretable Machine Learning Framework for Predicting Electronic Structure Microdescriptors and Structure-Performance Relationships in Fe-based Catalytic Systems

    May 9, 2026Oyinkansola RomiluyiHeterogeneous CatalysisLarge-Scale Electronic Structure Calculations

  7. Benchmarking Compositional Generalisation for Machine Learning Interatomic Potentials

    May 9, 2026Amir Masoud Nourollah, Irtaza Khalid, Stefano Leoni +1Interatomic PotentialsComputational Chemistry

  8. CrystalREPA: Transferring Physical Priors from Universal MLIPs to Crystal Generative Models

    May 9, 2026Chengqian Zhang, Yucheng Jin, Duo Zhang +2CrystalInteratomic Potentials

  9. MDGYM: Benchmarking AI Agents on Molecular Simulations

    May 9, 2026Vinay Kumar, Satyendra Rajput, Mausam +1Molecular DynamicsArtificial Intelligence Agents

  10. Don't Get Your Kroneckers in a Twist: Gaussian Processes on High-Dimensional Incomplete Grids

    May 8, 2026Mads Greisen Højlund, August Smart Lykke-Møller, Henry Moss +1Gaussian ProcessComputational Chemistry

  11. ARMOR: An Agentic Framework for Reaction Feasibility Prediction via Adaptive Utility-aware Multi-tool Reasoning

    May 8, 2026Ye Liu, Botao Yu, Xinyi Ling +2Computational ChemistryArms

  12. COF26: A new on-top functional for multiconfiguration pair-density functional theory

    May 7, 2026Yuhao Chen, Donald G. Truhlar, Xiao HeDensity Functional TheoryHybrid

  13. Polarizable atomic multipoles for learning long-range electrostatics

    May 7, 2026Yoonjae Park, Dongjin Kim, Daniel S. King +5Interatomic PotentialsRaman

  14. Agentic Discovery of Exchange-Correlation Density Functionals

    May 6, 2026Titouan Duston, Jiashu Liang, Yuanheng Wang +6Density Functional TheoryAgentic Search

  15. Training-Time Batch Normalization Reshapes Local Partition Geometry in Piecewise-Affine Networks

    May 6, 2026Xuan Qi, Yi Wei, Fanqi Yu +3Batch NormalizationAffine

  16. Generative Quantum-inspired Kolmogorov-Arnold Eigensolver

    May 6, 2026Yu-Cheng Lin, Yu-Chao Hsu, I-Shan Tsai +9Computational ChemistryHigh-Performance Computing

  17. Gradient Flow Structure and Quantitative Dynamics of Multi-Head Self-Attention

    May 5, 2026Ayan PendharkarMulti-Head Self-AttentionTransformer Attention

  18. Pretrained Model Representations as Acquisition Signals for Active Learning of MLIPs

    May 5, 2026Eszter Varga-Umbrich, Shikha Surana, Paul Duckworth +3Interatomic PotentialsActive Learning

  19. CARD: Coarse-to-fine Autoregressive Modeling with Radix-based Decomposition for Transferable Free Energy Estimation

    May 4, 2026Ziyang Yu, Yi He, Wenbing Huang +2Free Energy PrincipleMolecular Dynamics

  20. Knowing when to trust machine-learned interatomic potentials

    May 1, 2026Shams Mehdi, Ilkwon Cho, Olexandr IsayevInteratomic PotentialsMolecular Property Prediction

  21. VibroML: an automated toolkit for high-throughput vibrational analysis and dynamic instability remediation of crystalline materials using machine-learned potentials

    Apr 30, 2026Rogério Almeida Gouvêa, Gian-Marco RignaneseInteratomic PotentialsSpectra

  22. Towards Accelerated SCF Workflows with Equivariant Density-Matrix Learning and Analytic Refinement

    Apr 29, 2026Zuriel Y. Yescas-Ramos, Andrés Álvarez-García, Huziel E. SaucedaLarge-Scale Electronic Structure CalculationsRefinement

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

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

  24. Mixture of Experts Framework in Machine Learning Interatomic Potentials for Atomistic Simulations

    Apr 28, 2026Gabriel de Miranda Nascimento, Marc L. Descoteaux, Laura Zichi +9Interatomic PotentialsMolecular Dynamics

  25. QERNEL: a Scalable Large Electron Model

    Apr 28, 2026Khachatur Nazaryan, Liang FuLarge-Scale Electronic Structure CalculationsMaterials Science

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

    Apr 28, 2026Haocheng Tang, Liang Shi, Ya-Shi Zhang +3Conformational EnsemblesMolecular Dynamics

  27. Kohn-Sham Hamiltonian from Effective Field Theory: Quasiparticle Band Narrowing from Frozen Core Dynamics

    Apr 28, 2026Xiansheng Cai, Han Wang, Kun ChenDensity Functional TheoryEffective Field Theory

  28. Enhancing molecular dynamics with equivariant machine-learned densities

    Apr 27, 2026Mihail Bogojeski, Muhammad R. Hasyim, Leslie Vogt-Maranto +3Molecular DynamicsComputational Chemistry

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

    Apr 26, 2026Takanori Kotama, Yang HuangFirst-Principles CalculationCrystal

  30. Keypoint-based Dynamic Object 6-DoF Pose Tracking via Event Camera

    Apr 25, 2026Zhe Wang, Qijin Song, Zihao Li +2Category-Level Object Pose EstimationKeypoint Detection

  31. Transferable SCF-Acceleration through Solver-Aligned Initialization Learning

    Apr 23, 2026Eike S. Eberhard, Viktor Kotsev, Timm Güthle +1Density Functional TheoryAccelerator

  32. Neutron and X-ray Diffraction Reveal the Limits of Long-Range Machine Learning Potentials for Medium-Range Order in Silica Glass

    Apr 23, 2026Sai Harshit Balantrapu, Atul C. Thakur, Chris Benmore +1Interatomic PotentialsLong-Range Temporal Dependencies

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

    Apr 22, 2026Hossain Hridoy, Tahiya Chowdhury, Md Shafayat HossainData-Driven Materials DiscoveryFirst-Principles Calculation

  34. Tokenised Flow Matching for Hierarchical Simulation Based Inference

    Apr 22, 2026Giovanni Charles, Cosmo Santoni, Seth Flaxman +1PosteriorBayesian

  35. Surrogate Functionals for Machine-Learned Orbital-Free Density Functional Theory

    Apr 22, 2026Roman Remme, Fred A. HamprechtDensity Functional TheoryNear-Earth Objects

  36. Sheaf Neural Networks on SPD Manifolds: Second-Order Geometric Representation Learning

    Apr 22, 2026Yuhan Peng, Junwen Dong, Yuzhi Zeng +6SheafGraph Neural Networks

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

    Apr 20, 2026Youyuan Long, Gokhan Solak, Arash AjoudaniConventional Physics-Informed Neural NetworksResidual Learning

  38. A Systematic Survey and Benchmark of Deep Learning for Molecular Property Prediction in the Foundation Model Era

    Apr 17, 2026Zongru Li, Xingsheng Chen, Honggang Wen +8Molecular Property PredictionComputational Chemistry

  39. Breaking the Training Barrier of Billion-Parameter Universal Machine Learning Interatomic Potentials

    Apr 17, 2026Yuanchang Zhou, Hongyu Wang, Yiming Du +12Interatomic PotentialsHigh-Performance Computing

  40. A Fully GPU-Accelerated Framework for High-Performance Configuration Interaction Selection with Neural Network Quantum States

    Apr 17, 2026Daran Sun, Bowen Kan, Haoquan Long +13Quantum Neural NetworksMany-Body Physics

  41. PolyJarvis: An LLM-Orchestrated Agent for Automated All-Atom Molecular Dynamics of Amorphous Homopolymers

    Apr 2, 2026Alexander Zhao, Achuth Chandrasekhar, Amir Barati FarimaniPolymerMolecular Dynamics

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

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

  43. Enhanced Diffusion Sampling: Efficient Rare Event Sampling and Free Energy Calculation with Diffusion Models

    Feb 18, 2026Yu Xie, Ludwig Winkler, Lixin Sun +10Diffusion SamplingMolecular Dynamics

  44. WavePhaseNet: A DFT-Based Method for Constructing Semantic Conceptual Hierarchy Structures (SCHS)

    Feb 16, 2026Kiyotaka Kasubuchi, Kazuo FukiyaSemantic RepresentationsHallucinations

  45. Learning Hamiltonian Flow Maps: Mean Flow Consistency for Large-Timestep Molecular Dynamics

    Jan 29, 2026Winfried Ripken, Michael Plainer, Gregor Lied +5Invertible FlowsPhase Space

  46. A General Neural Backbone for Mixed-Integer Linear Optimization via Dual Attention

    Jan 8, 2026Peixin Huang, Yaoxin Wu, Yining Ma +3Mixed-Integer ProgrammingCombinatorial Optimization

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

    Dec 22, 2025Zeyu Xia, Jinzhe Ma, Congjie Zheng +11First-Principles CalculationCoding Agents

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

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

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

    Sep 28, 2025Evan Dramko, Yihuang Xiong, Yizhi Zhu +4First-Principles CalculationMachine Learning

  50. Shoot from the HIP: Hessian Interatomic Potentials without derivatives

    Sep 25, 2025Andreas Burger, Luca Thiede, Nikolaj Rønne +5Condition NumberComputational Chemistry

  51. FastCSP: Accelerated Molecular Crystal Structure Prediction with Universal Model for Atoms

    Aug 4, 2025Vahe Gharakhanyan, Yi Yang, Luis Barroso-Luque +24Crystallographic Plane IndicesConformational Ensembles

  52. Active Learning Enables Generation of Molecules that Advance the Known Pareto Front

    Jan 3, 2025Evan R. Antoniuk, Peggy Li, Nathan Keilbart +3Molecular GenerationMolecular Property Prediction

  53. An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking

    Date pendingAdam Foster, Zeno Schätzle, P. Bernát Szabó +7Computational ChemistryWireless Foundation Models

  54. A Density-Matrix Framework for Electronic-Structure Analysis of Electrolytes for Lithium Batteries

    Date pendingMingkang Liu, Huize Yu, Lei ShenLarge-Scale Electronic Structure CalculationsPrevious Machine-Learning-Based Implicit Solvent

  55. El Agente Quntur: A research collaborator agent for quantum chemistry

    Date pendingJuan B. Pérez-Sánchez, Yunheng Zou, Jorge A. Campos-Gonzalez-Angulo +12Computational ChemistryAutoresearch