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Learning Atomic Interactions through Solvation Free Energy Prediction Using Graph Neural Networks.

, , and . J. Chem. Inf. Model., 61 (2): 689-698 (2021)

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A Model of Graph Transactional Coverage Patterns with Applications to Drug Discovery., , , and . HiPC, page 21-30. IEEE, (2021)IMLE-Net: An Interpretable Multi-level Multi-channel Model for ECG Classification., , , , and . CoRR, (2022)BiRDS - Binding Residue Detection from Protein Sequences Using Deep ResNets., and . J. Chem. Inf. Model., 62 (8): 1809-1818 (2022)Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-Like Molecules., , , and . AAAI, page 873-880. AAAI Press, (2020)APObind: A Dataset of Ligand Unbound Protein Conformations for Machine Learning Applications in De Novo Drug Design., , and . CoRR, (2021)BAND NN: A Deep Learning Framework for Energy Prediction and Geometry Optimization of Organic Small Molecules., , and . J. Comput. Chem., 41 (8): 790-799 (2020)Learning Atomic Interactions through Solvation Free Energy Prediction Using Graph Neural Networks., , and . J. Chem. Inf. Model., 61 (2): 689-698 (2021)Linear Prediction Residual for Efficient Diagnosis of Parkinson's Disease from Gait., and . MICCAI (5), volume 12905 of Lecture Notes in Computer Science, page 614-623. Springer, (2021)Benchmark study on deep neural network potentials for small organic molecules., , and . J. Comput. Chem., 43 (5): 308-318 (2022)MolGPT: Molecular Generation Using a Transformer-Decoder Model., , , and . J. Chem. Inf. Model., 62 (9): 2064-2076 (2022)