Edward Pyzer-Knapp  Edward Pyzer-Knapp photo         

contact information

Research Staff Member for Data Centric Cognitive Systems
Hartree Centre


Professional Associations

Professional Associations:  American Chemical Society  |  British Computer Society  |  Royal Statistical Society


Parallel and Distributed Thompson Sampling for Large-scale Accelerated Exploration of Chemical Space
Jos\'e Miguel Hern\'andez-Lobato, James Requeima, Edward O Pyzer-Knapp, Al\'an Aspuru-Guzik
arXiv preprint arXiv:1706.01825, 2017


The Harvard organic photovoltaic dataset
Steven A Lopez, Edward O Pyzer-Knapp, Gregor N Simm, Trevor Lutzow, Kewei Li, Laszlo R Seress, Johannes Hachmann, Al\'an Aspuru-Guzik
Scientific data3, Nature Publishing Group, 2016

Space-Filling Curves as a Novel Crystal Structure Representation for Machine Learning Models
Dipti Jasrasaria, Edward O Pyzer-Knapp, Dmitrij Rappoport, Alan Aspuru-Guzik
arXiv preprint arXiv:1608.05747, 2016

An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics
Edward O Pyzer-Knapp, Hugh PG Thompson, Graeme M Day
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 72(4), 477--487, International Union of Crystallography, 2016

Machine learning exciton dynamics
Florian H\"ase, St\'ephanie Valleau, Edward Pyzer-Knapp, Al\'an Aspuru-Guzik
Chemical Science 7(8), 5139--5147, Royal Society of Chemistry, 2016

The quantum chemical search for novel materials and the issue of data processing: The InfoMol project
Hans P L\"uthi, Stefan Heinen, Gisbert Schneider, Andreas Gl\"oss, Martin P Br\"andle, Rollin A King, Edward Pyzer-Knapp, Fahhad H Alharbi, Sabre Kais
Journal of Computational Science15, 65--73, Elsevier, 2016

A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials
Edward O Pyzer-Knapp, Gregor N Simm, Al\'an Aspuru Guzik
Materials Horizons 3(3), 226--233, Royal Society of Chemistry, 2016


Learning from the harvard clean energy project: The use of neural networks to accelerate materials discovery
Edward O Pyzer-Knapp, Kewei Li, Alan Aspuru-Guzik
Advanced Functional Materials 25(41), 6495--6502, 2015

What is high-throughput virtual screening? A perspective from organic materials discovery
Edward O Pyzer-Knapp, Changwon Suh, Rafael G\'omez-Bombarelli, Jorge Aguilera-Iparraguirre, Al\'an Aspuru-Guzik
Annual Review of Materials Research45, 195--216, Annual Reviews, 2015


Exploring the crystal energy landscapes of porous molecular crystals
Edward Oliver Pyzer-Knapp
Ph.D. Thesis, 2014

Predicted crystal energy landscapes of porous organic cages
Edward O Pyzer-Knapp, Hugh PG Thompson, Florian Schiffmann, Kim E Jelfs, Samantha Y Chong, Marc A Little, Andrew I Cooper, Graeme M Day
Chemical Science 5(6), 2235--2245, Royal Society of Chemistry, 2014

Controlling the crystallization of porous organic cages: molecular analogs of isoreticular frameworks using shape-specific directing solvents
Tom Hasell, Jamie L Culshaw, Samantha Y Chong, Marc Schmidtmann, Marc A Little, Kim E Jelfs, Edward O Pyzer-Knapp, Hilary Shepherd, Dave J Adams, Graeme M Day, others
Journal of the American Chemical Society 136(4), 1438--1448, American Chemical Society, 2014


In silico design of supramolecules from their precursors: odd--even effects in cage-forming reactions
Kim E Jelfs, Edward GB Eden, Jamie L Culshaw, Stephen Shakespeare, Edward O Pyzer-Knapp, Hugh PG Thompson, John Bacsa, Graeme M Day, Dave J Adams, Andrew I Cooper
Journal of the American Chemical Society 135(25), 9307--9310, American Chemical Society, 2013