Showing 1–10 of 10 results
/ Date/ Name
Nov 24, 2021Atomistic View of Homogeneous Nucleation of Water into Polymorphic IcesJul 7, 2013Combine Umbrella Sampling with Integrated Tempering Method for Efficient and Accurate Calculation of Free Energy Changes of Complex Energy SurfaceJun 9, 2023A Generalized Nucleation Theory for Ice CrystallizationJan 20, 2026Multi-objective fluorescent molecule design with a data-physics dual-driven generative frameworkAug 23, 2022Enhanced sampling reveals the main pathway of an organic cascade reactionApr 25, 2020A Perspective on Deep Learning for Molecular Modeling and SimulationsNov 13, 2020Deep Reinforcement Learning of Transition StatesMay 1, 2025Large Language Models as AI Agents for Digital Atoms and Molecules: Catalyzing a New Era in Computational BiophysicsAug 20, 2022Unsupervisedly Prompting AlphaFold2 for Few-Shot Learning of Accurate Folding Landscape and Protein Structure PredictionJun 24, 2022PSP: Million-level Protein Sequence Dataset for Protein Structure Prediction