Edward Pyzer-Knapp  Edward Pyzer-Knapp photo         

contact information

Research Staff Member for Data Centric Cognitive Systems
Hartree Centre
  +44dash19256dash03857

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Professional Associations

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


2018

Streaming histogram sketching for rapid microbiome analytics
WP Rowe, Anna Paola Carrieri, Cristina Alcon-Giner, Shabhonam Caim, Alex Shaw, Kathleen Sim, J Simon Kroll, Lindsay Hall, Edward O Pyzer-Knapp, Martyn D Winn
bioRxiv, 2018

Dynamic Control of Explore/Exploit Trade-Off In Bayesian Optimization
Dipti Jasrasaria, Edward O Pyzer-Knapp
arXiv preprint arXiv:1807.01279, 2018

Accelerating molecular discovery through data and physical sciences: Applications to peptide-membrane interactions
Flaviu Cipcigan, Anna Paola Carrieri, Edward O Pyzer-Knapp, Ritesh Krishna, Ya-Wen Hsiao, Martyn Winn, Maxim G Ryadnov, Colin Edge, Glenn Martyna, Jason Crain
The Journal of chemical physics 148(24), 241744, AIP Publishing, 2018

Efficient and Scalable Batch Bayesian Optimization Using K-Means
Matthew Groves, Edward O Pyzer-Knapp
arXiv preprint arXiv:1806.01159, 2018


2017

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


2016

In silico, high-throughput screening of non-fullerene acceptor materials for applications of organic photovoltaic devices: A Harvard clean energy project study
Steven Lopez, Edward Pyzer-Knapp, Alan Aspuru-Guzik
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016

Accelerating scientific discovery through crowdsourced computing
Juan Hindo, Edward Pyzer-Knapp
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016

Bridging the theory-experiment gap: Cognitive calibration for high throughput simulation
Edward Pyzer-Knapp, Alan Aspuru-Guzik
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016

Exploration of data driven force field development for industrial application
William Swope, Michael Johnston, Edward Pyzer-Knapp, Richard Anderson, David Bray, Lee-Ping Wang
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016

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, 160086, 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 5 Abbey Square, Chester, Cheshire CH1 2HU, England, 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


2015

Data-driven approach to the discovery of new molecules for organic aqueous redox flow batteries
Sung-Jin Kim, Edward Pyzer-Knapp, Changwon Suh, Alan Aspuru-Guzik
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015

Molecular libraries in high throughput virtual screening (HTVS) for novel materials: OPVs, OLEDs, and flow batteries
Jorge Aguilera-iparraguirre, Rafael Gomez Bombarelli, Edward O Pyzer-Knapp, Timothy Hirzel, Alan Aspuru-Guzik
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015

Smart, automated, generation of molecular libraries for high-throughput virtual screening
Edward Pyzer-Knapp, Jose Hernandez-Lobato, Ryan Adams, Alan Aspuru-Guzik
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015

Data-driven paradigm for encoding chemical intuition
Edward Pyzer-Knapp
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015

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


2014

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

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


2013

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