| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3237 | 2015 |
| MoleculeNet: a benchmark for molecular machine learning Z Wu, B Ramsundar, EN Feinberg, J Gomes, C Geniesse, AS Pappu, ... Chemical science 9 (2), 513-530, 2018 | 3075 | 2018 |
| Strategies for pre-training graph neural networks W Hu, B Liu, J Gomes, M Zitnik, P Liang, V Pande, J Leskovec arXiv preprint arXiv:1905.12265, 2019 | 1704 | 2019 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 918 | 2021 |
| Retrosynthetic reaction prediction using neural sequence-to-sequence models B Liu, B Ramsundar, P Kawthekar, J Shi, J Gomes, Q Luu Nguyen, S Ho, ... ACS central science 3 (10), 1103-1113, 2017 | 548 | 2017 |
| Building a more predictive protein force field: a systematic and reproducible route to AMBER-FB15 LP Wang, KA McKiernan, J Gomes, KA Beauchamp, T Head-Gordon, ... The Journal of Physical Chemistry B 121 (16), 4023-4039, 2017 | 262 | 2017 |
| Atomic convolutional networks for predicting protein-ligand binding affinity J Gomes, B Ramsundar, EN Feinberg, VS Pande arXiv preprint arXiv:1703.10603, 2017 | 258 | 2017 |
| Improved force-field parameters for QM/MM simulations of the energies of adsorption for molecules in zeolites and a free rotor correction to the rigid rotor harmonic oscillator … YP Li, J Gomes, S Mallikarjun Sharada, AT Bell, M Head-Gordon The Journal of Physical Chemistry C 119 (4), 1840-1850, 2015 | 198 | 2015 |
| Deep learning the physics of transport phenomena AB Farimani, J Gomes, VS Pande arXiv preprint arXiv:1709.02432, 2017 | 150 | 2017 |
| Enantioselective Nickel‐Catalyzed Intramolecular Allylic Alkenylations Enabled by Reversible Alkenylnickel E/Z Isomerization C Yap, GMJ Lenagh‐Snow, SN Karad, W Lewis, LJ Diorazio, HW Lam Angewandte Chemie International Edition 56 (28), 8216-8220, 2017 | 93* | 2017 |
| Subnanometer-sized Pt/Sn alloy cluster catalysts for the dehydrogenation of linear alkanes AW Hauser, J Gomes, M Bajdich, M Head-Gordon, AT Bell Physical Chemistry Chemical Physics 15 (47), 20727-20734, 2013 | 90 | 2013 |
| Ab initio simulations reveal that reaction dynamics strongly affect product selectivity for the cracking of alkanes over H-MFI PM Zimmerman, DC Tranca, J Gomes, DS Lambrecht, M Head-Gordon, ... Journal of the American Chemical Society 134 (47), 19468-19476, 2012 | 85 | 2012 |
| Weakly-supervised deep learning of heat transport via physics informed loss R Sharma, AB Farimani, J Gomes, P Eastman, V Pande arXiv preprint arXiv:1807.11374, 2018 | 75 | 2018 |
| Catalytic upgrading of biomass‐derived methyl ketones to liquid transportation fuel precursors by an organocatalytic approach S Sankaranarayanapillai, S Sreekumar, J Gomes, A Grippo, GE Arab, ... Angewandte Chemie International Edition 54 (15), 4673-4677, 2015 | 75 | 2015 |
| Accurate prediction of hydrocarbon interactions with zeolites utilizing improved exchange-correlation functionals and QM/MM methods: benchmark calculations of adsorption … J Gomes, PM Zimmerman, M Head-Gordon, AT Bell The Journal of Physical Chemistry C 116 (29), 15406-15414, 2012 | 71 | 2012 |
| Air-Stability and Carrier Type in Conductive M3(Hexaaminobenzene)2, (M = Co, Ni, Cu) AC Hinckley, J Park, J Gomes, E Carlson, Z Bao Journal of the American Chemical Society 142 (25), 11123-11130, 2020 | 60 | 2020 |
| Pre-training graph neural networks W Hu, B Liu, J Gomes, M Zitnik, P Liang, V Pande, J Leskovec arXiv preprint arXiv:1905.12265, 2019 | 57 | 2019 |
| Tailoring the Cooperative Acid–Base Effects in Silica‐Supported Amine Catalysts: Applications in the Continuous Gas‐Phase Self‐Condensation of n‐Butanal S Shylesh, D Hanna, J Gomes, S Krishna, CG Canlas, M Head‐Gordon, ... ChemCatChem 6 (5), 1283-1290, 2014 | 53 | 2014 |
| Aneesh S 484 Pappu, Karl Leswing, and Vijay Pande. Moleculenet: a benchmark for molecular machine 485 learning Z Wu, B Ramsundar, EN Feinberg, J Gomes, C Geniesse Chemical science 9 (2), 513-530, 2018 | 51 | 2018 |
| Hexane cracking on ZSM-5 and faujasite zeolites: a QM/MM/QCT study DC Tranca, PM Zimmerman, J Gomes, D Lambrecht, FJ Keil, ... The Journal of Physical Chemistry C 119 (52), 28836-28853, 2015 | 44 | 2015 |
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