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03/02/2023
Chemically Transferable Generative Backmapping of Coarse-Grained Proteins
Coarse-graining (CG) accelerates molecular simulations of protein dynami...
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10/04/2021
Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation
Recently, utilizing reinforcement learning (RL) to generate molecules wi...
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08/22/2020
PIGNet: A physics-informed deep learning model toward generalized drug-target interaction predictions
Recently, deep neural network (DNN)-based drug-target interaction (DTI) ...
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03/17/2020