Joseph Gomes

MoleculeNet: a benchmark for molecular machine learning

Zhenqin Wu, Bharath Ramsundar, Evan N. Feinberg et al. · Chemical Science · 2017 · 2.7K citations · Full text

Engineering, Machine Learning, Molecular Machine Learning +16

Retrosynthetic Reaction Prediction Using Neural Sequence-to-Sequence Models

Bowen Liu, Bharath Ramsundar, Prasad Kawthekar et al. · ACS Central Science · 2017 · 573 citations · Full text

Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15

Lee‐Ping Wang, Keri A. McKiernan, Joseph Gomes et al. · The Journal of Physical Chemistry B · 2017 · 268 citations · Full text

Structural Bioinformatics, Biomolecular Structure Prediction, Molecular Biology +18

Strategies for Pre-training Graph Neural Networks

Weihua Hu, Bowen Liu, Joseph Gomes et al. · arXiv (Cornell University) · 2019 · 186 citations · Full text

Geometric Learning, Pre-training, Engineering +14

Atomic Convolutional Networks for Predicting Protein-Ligand Binding Affinity

Joseph Gomes, Bharath Ramsundar, Evan N. Feinberg et al. · arXiv (Cornell University) · 2017 · 98 citations · Full text

Atomic Convolutional Networks, Engineering, Cheminformatics Descriptors +15