Garrett B. Goh
Garrett B. Goh
Applied ML Scientist / AI Engineer Tech Lead Manager
Verified email at microsoft.com - Homepage
Title
Cited by
Cited by
Year
Deep learning for computational chemistry
GB Goh, NO Hodas, A Vishnu
Journal of computational chemistry 38 (16), 1291-1307, 2017
4332017
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
1382017
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
962014
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
822012
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
802013
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
732017
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
552013
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
492018
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
422018
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
402014
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
332013
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
322014
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
292015
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
232015
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
182011
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
162017
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
162010
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
152015
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
142018
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
112018
The system can't perform the operation now. Try again later.
Articles 1–20