Showing 1–20 of 25 results
/ Date/ Name
Feb 26, 2018Towards Exact Molecular Dynamics Simulations with Machine-Learned Force FieldsDec 12, 2018sGDML: Constructing Accurate and Data Efficient Molecular Force Fields Using Machine LearningSep 27, 2016Quantum-Chemical Insights from Deep Tensor Neural NetworksNov 15, 2016Machine Learning of Accurate Energy-Conserving Molecular Force FieldsSep 29, 2022Accurate global machine learning force fields for molecules with hundreds of atomsDec 13, 2019Accurate Molecular Dynamics Enabled by Efficient Physically-Constrained Machine Learning ApproachesAug 25, 2022Algorithmic Differentiation for Automated Modeling of Machine Learned Force FieldsDec 24, 2022Reconstructing Kernel-based Machine Learning Force Fields with Super-linear ConvergenceJun 4, 2021Detect the Interactions that Matter in Matter: Geometric Attention for Many-Body SystemsDec 11, 2024Euclidean Fast Attention -- Machine Learning Global Atomic Representations at Linear CostJan 29, 2026Learning Hamiltonian Flow Maps: Mean Flow Consistency for Large-Timestep Molecular DynamicsAug 10, 2020Molecular Force Fields with Gradient-Domain Machine Learning (GDML): Comparison and Synergies with Classical Force FieldsJan 19, 2019Molecular Force Fields with Gradient-Domain Machine Learning: Construction and Application to Dynamics of Small Molecules with Coupled Cluster ForcesJun 18, 2020Dynamical Strengthening of Covalent and Non-Covalent Molecular Interactions by Nuclear Quantum Effects at Finite TemperatureFeb 12, 2021Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical SystemsSep 8, 2022Towards Linearly Scaling and Chemically Accurate Global Machine Learning Force Fields for Large MoleculesSep 18, 2019Construction of Machine Learned Force Fields with Quantum Chemical Accuracy: Applications and Chemical InsightsJun 8, 2021BIGDML: Towards Exact Machine Learning Force Fields for MaterialsMay 4, 2020Ensemble Learning of Coarse-Grained Molecular Dynamics Force Fields with a Kernel ApproachMay 1, 2021SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects