Showing 1–11 of 11 results
/ Date/ Name
Oct 29, 2021DOCKSTRING: easy molecular docking yields better benchmarks for ligand designJun 15, 2022MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force FieldsJun 17, 2025Accurate and scalable exchange-correlation with deep learningMay 13, 2022The Design Space of E(3)-Equivariant Atom-Centered Interatomic PotentialsAug 3, 2022Flow Annealed Importance Sampling BootstrapOct 15, 2025SimPoly: Simulation of Polymers with Machine Learning Force Fields Derived from First PrinciplesJun 17, 2025Understanding multi-fidelity training of machine-learned force-fieldsFeb 18, 2020Reinforcement Learning for Molecular Design Guided by Quantum MechanicsNov 22, 2021Bootstrap Your FlowNov 25, 2020Symmetry-Aware Actor-Critic for 3D Molecular DesignSep 25, 2019A Generative Model for Molecular Distance Geometry