Lv11
100 积分 2023-07-02 加入
Accelerating Many-Body Quantum Chemistry via Generative Transformer-Enhanced Configuration Interaction
1小时前
已完结
Insights into electrolyte reactivity at the Li metal surface from density functional theory
18天前
已完结
Sampling and Ranking of Protein Conformations Using Machine Learning Techniques Do Not Improve the Quality of Rigid Protein–Protein Docking
2个月前
已完结
Pharmacophore-oriented 3D molecular generation toward efficient feature-customized drug discovery
3个月前
已完结
Electron flow matching for generative reaction mechanism prediction obeying conservation laws
3个月前
已完结
AI-Designed Molecules in Drug Discovery, Structural Novelty Evaluation, and Implications
3个月前
已完结
Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs
6个月前
已完结
Synthon-Based Strategies Exploiting Molecular Similarity and Protein–Ligand Interactions for Efficient Screening of Ultra-Large Chemical Libraries
7个月前
已完结
Cryo-EM Structures Reveal the Unique Binding Modes of Metyltetraprole in Yeast and Porcine Cytochrome bc1 Complex Enabling Rational Design of Inhibitors
8个月前
已完结
Accurate Calculation of Interatomic Forces with Neural Networks Based on a Generative Transformer Architecture
1年前
已完结
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