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JCTC | Enhancing Molecular Energy Predictions with Physically Constrained Modifications to the Neural Network Potential

2024-07-11
ACS Medicinal Chemistry Letters | Deciphering the Selectivity of CBL-B Inhibitors Using All-Atom Molecular Dynamics and Machine Learning

2024-07-05
Nature Machine Intelligence | Generation of 3D molecules in pockets via a language model

2024-01-15
Nature | Transport and inhibition mechanisms of human VMAT2

2023-12-11
Nature Machine Intelligence | Bridging the gap between chemical reaction pretraining and conditional molecule generation with a unified model

2023-12-05
Life Science Alliance | Patient-specific analysis of co-expression to measure biological network rewiring in individuals

2023-11-21

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