Joseph Gomes

1. MoleculeNet: A Benchmark for Molecular Machine Learning
   2017/03/02 by Zhenqin Wu, Wu, Zhenqin, Bharath Ramsundar +13 · 184 citations
   Materials Science · Computer Science · Chemistry · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Mass Spectrometry Techniques and Applications
2. Strategies for Pre-training Graph Neural Networks
   2019/05/29 by Weihua Hu, Bowen Liu, Hu, Weihua +11 · 163 citations
   Computer Science · Materials Science · #Advanced Graph Neural Networks #Topic Modeling #Machine Learning in Materials Science
3. Retrosynthetic reaction prediction using neural sequence-to-sequence models
   2017/06/06 by Bowen Liu, Liu, Bowen, Bharath Ramsundar +17 · 13 citations
   Materials Science · Computer Science · Biochemistry, Genetics and Molecular Biology · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Chemical Synthesis and Analysis
4. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
   2014/09/03 by Yihan Shao, Zhengting Gan, Evgeny Epifanovsky +97 · 4 citations
   Physics and Astronomy · Chemical Engineering · #Advanced Chemical Physics Studies #Spectroscopy and Quantum Chemical Studies #Catalysis and Oxidation Reactions
5. Deep Learning the Physics of Transport Phenomena
   2017/09/07 by Amir Barati Farimani, Farimani, Amir Barati, Joseph Gomes +3 · 6 citations
   Computer Science · Engineering · Physics and Astronomy · #Computational Physics (physics.comp-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Generative Adversarial Networks and Image Synthesis #Machine Learning (cs.LG) #Model Reduction and Neural Networks #Nuclear Engineering Thermal-Hydraulics
6. Atomic Convolutional Networks for Predicting Protein-Ligand Binding Affinity
   2017/03/30 by J. Anthony Gomes, Gomes, Joseph, Bharath Ramsundar +6 · 2 citations
   Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science #Protein Structure and Dynamics
7. Incorporation of Internal Coordinates Interpolation into the Freezing String Method
   2024/07/13 by Jonah Marks, Marks, Jonah, Joseph Gomes +1 · 1 citation
   Computer Science · Engineering · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Geophysical Methods and Applications #Image Processing and 3D Reconstruction #Soil, Finite Element Methods