Edward O. Pyzer-Knapp
Edward O. Pyzer-Knapp
IBM Research Global Lead AI Enriched Modelling and Simulation
Verified email at uk.ibm.com
Title
Cited by
Cited by
Year
What is high-throughput virtual screening? A perspective from organic materials discovery
EO Pyzer-Knapp, C Suh, R Gómez-Bombarelli, J Aguilera-Iparraguirre, ...
Annual Review of Materials Research 45, 195-216, 2015
1332015
Learning from the harvard clean energy project: The use of neural networks to accelerate materials discovery
EO Pyzer‐Knapp, K Li, A Aspuru‐Guzik
Advanced Functional Materials 25 (41), 6495-6502, 2015
1172015
Controlling the crystallization of porous organic cages: molecular analogs of isoreticular frameworks using shape-specific directing solvents
T Hasell, JL Culshaw, SY Chong, M Schmidtmann, MA Little, KE Jelfs, ...
Journal of the American Chemical Society 136 (4), 1438-1448, 2014
862014
Machine learning exciton dynamics
F Häse, S Valleau, E Pyzer-Knapp, A Aspuru-Guzik
Chemical science 7 (8), 5139-5147, 2016
722016
Parallel and distributed Thompson sampling for large-scale accelerated exploration of chemical space
JM Hernández-Lobato, J Requeima, EO Pyzer-Knapp, A Aspuru-Guzik
arXiv preprint arXiv:1706.01825, 2017
702017
In silico Design of Supramolecules from Their Precursors: Odd–Even Effects in Cage-Forming Reactions
KE Jelfs, EGB Eden, JL Culshaw, S Shakespeare, EO Pyzer-Knapp, ...
Journal of the American Chemical Society 135 (25), 9307-9310, 2013
682013
Predicted crystal energy landscapes of porous organic cages
EO Pyzer-Knapp, HPG Thompson, F Schiffmann, KE Jelfs, SY Chong, ...
Chemical Science 5 (6), 2235-2245, 2014
542014
A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials
EO Pyzer-Knapp, GN Simm, AA Guzik
Materials Horizons 3 (3), 226-233, 2016
472016
The Harvard organic photovoltaic dataset
SA Lopez, EO Pyzer-Knapp, GN Simm, T Lutzow, K Li, LR Seress, ...
Scientific data 3 (1), 1-7, 2016
412016
An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics
EO Pyzer-Knapp, HPG Thompson, GM Day
Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016
202016
Streaming histogram sketching for rapid microbiome analytics
WPM Rowe, AP Carrieri, C Alcon-Giner, S Caim, A Shaw, K Sim, JS Kroll, ...
Microbiome 7 (1), 1-13, 2019
122019
Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks
CJA Fare, L Turcani, EO Pyzer-Knapp
Physical Chemistry Chemical Physics, 2020
92020
Bayesian optimization for accelerated drug discovery
EO Pyzer-Knapp
IBM Journal of Research and Development 62 (6), 2: 1-2: 7, 2018
82018
Space-filling curves as a novel crystal structure representation for machine learning models
D Jasrasaria, EO Pyzer-Knapp, D Rappoport, A Aspuru-Guzik
arXiv preprint arXiv:1608.05747, 2016
82016
Utilizing machine learning for efficient parameterization of coarse grained molecular force fields
JL McDonagh, A Shkurti, DJ Bray, RL Anderson, EO Pyzer-Knapp
Journal of chemical information and modeling 59 (10), 4278-4288, 2019
62019
Efficient and Scalable Batch Bayesian Optimization Using K-Means
M Groves, EO Pyzer-Knapp
arXiv preprint arXiv:1806.01159, 2018
52018
Dynamic Control of Explore/Exploit Trade-Off In Bayesian Optimization
D Jasrasaria, EO Pyzer-Knapp
Science and Information Conference, 1-15, 2018
42018
Accelerating molecular discovery through data and physical sciences: Applications to peptide-membrane interactions
F Cipcigan, AP Carrieri, EO Pyzer-Knapp, R Krishna, YW Hsiao, M Winn, ...
The Journal of chemical physics 148 (24), 241744, 2018
42018
A fast machine learning workflow for rapid phenotype prediction from whole shotgun metagenomes
AP Carrieri, WPM Rowe, M Winn, EO Pyzer-Knapp
Proceedings of the AAAI Conference on Artificial Intelligence 33, 9434-9439, 2019
32019
Practical Considerations for Probabilistic Backpropagation
M Benatan, EO Pyzer-Knapp
NeurIPS Workshop on Bayesian Deep Learning, 2018
32018
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Articles 1–20