| Deep learning for computational chemistry GB Goh, NO Hodas, A Vishnu Journal of computational chemistry 38 (16), 1291-1307, 2017 | 833 | 2017 |
| Chemception: a deep neural network with minimal chemistry knowledge matches the performance of expert-developed QSAR/QSPR models GB Goh, C Siegel, A Vishnu, NO Hodas, N Baker arXiv preprint arXiv:1706.06689, 2017 | 254 | 2017 |
| Smiles2vec: An interpretable general-purpose deep neural network for predicting chemical properties GB Goh, NO Hodas, C Siegel, A Vishnu arXiv preprint arXiv:1712.02034, 2017 | 169 | 2017 |
| Constant pH molecular dynamics of proteins in explicit solvent with proton tautomerism GB Goh, BS Hulbert, H Zhou, CL Brooks III Proteins: structure, function, and bioinformatics 82 (7), 1319-1331, 2014 | 130 | 2014 |
| Characterizing the protonation state of cytosine in transient G· C Hoogsteen base pairs in duplex DNA EN Nikolova, GB Goh, CL Brooks III, HM Al-Hashimi Journal of the American Chemical Society 135 (18), 6766-6769, 2013 | 119 | 2013 |
| Constant pH molecular dynamics simulations of nucleic acids in explicit solvent GB Goh, JL Knight, CL Brooks Journal of chemical theory and computation 8 (1), 36-46, 2012 | 101 | 2012 |
| Using rule-based labels for weak supervised learning: a ChemNet for transferable chemical property prediction GB Goh, C Siegel, A Vishnu, N Hodas Proceedings of the 24th ACM SIGKDD international conference on knowledge …, 2018 | 95 | 2018 |
| How much chemistry does a deep neural network need to know to make accurate predictions? GB Goh, C Siegel, A Vishnu, N Hodas, N Baker 2018 IEEE Winter Conference on Applications of Computer Vision (WACV), 1340-1349, 2018 | 67 | 2018 |
| pH-dependent dynamics of complex RNA macromolecules GB Goh, JL Knight, CL Brooks III Journal of chemical theory and computation 9 (2), 935-943, 2013 | 58 | 2013 |
| Uncovering pH-dependent transient states of proteins with buried ionizable residues GB Goh, EN Laricheva, CL Brooks III Journal of the American Chemical Society 136 (24), 8496-8499, 2014 | 47 | 2014 |
| Parameter choice matters: validating probe parameters for use in mixed-solvent simulations KW Lexa, GB Goh, HA Carlson Journal of chemical information and modeling 54 (8), 2190-2199, 2014 | 44 | 2014 |
| Biasing potential replica exchange multisite λ-dynamics for efficient free energy calculations KA Armacost, GB Goh, CL Brooks III Journal of chemical theory and computation 11 (3), 1267-1277, 2015 | 37 | 2015 |
| Toward accurate prediction of the protonation equilibrium of nucleic acids GB Goh, JL Knight, CL Brooks III The journal of physical chemistry letters 4 (5), 760-766, 2013 | 36 | 2013 |
| Predicting binding free energies in a large combinatorial chemical space using multisite λ dynamics JZ Vilseck, KA Armacost, RL Hayes, GB Goh, CL Brooks III The journal of physical chemistry letters 9 (12), 3328-3332, 2018 | 33 | 2018 |
| Quantitative structure‐fluorescence property relationship analysis of a large BODIPY library A Schüller, GB Goh, H Kim, JS Lee, YT Chang Molecular Informatics 29 (10), 717-729, 2010 | 26 | 2010 |
| Accurate modeling of ionic surfactants at high concentration GB Goh, DM Eike, BP Murch, CL Brooks III The Journal of Physical Chemistry B 119 (20), 6217-6224, 2015 | 22 | 2015 |
| Multimodal deep neural networks using both engineered and learned representations for biodegradability prediction GB Goh, K Sakloth, C Siegel, A Vishnu, J Pfaendtner arXiv preprint arXiv:1808.04456, 2018 | 21 | 2018 |
| Chemnet: A transferable and generalizable deep neural network for small-molecule property prediction GB Goh, CM Siegel, A Vishnu, NO Hodas Pacific Northwest National Lab.(PNNL), Richland, WA (United States), 2017 | 20 | 2017 |
| pH-dependent transient conformational states control optical properties in cyan fluorescent protein EN Laricheva, GB Goh, A Dickson, CL Brooks III Journal of the American Chemical Society 137 (8), 2892-2900, 2015 | 20 | 2015 |
| The high dielectric constant of staphylococcal nuclease is encoded in its structural architecture GB Goh, B García-Moreno E, CL Brooks III Journal of the american chemical society 133 (50), 20072-20075, 2011 | 20 | 2011 |
Charles L. Brooks IIICyrus Levinthal Distinguished University Professor of Chemistry and Biophysics; Warner-Lambert/Parke在 umich.edu 的电子邮件经过验证
