Edward O Pyzer-Knapp

8PUBLICATIONS
27CO-AUTHORS
Theoretical quantum chemistryOrganic chemical synthesisProcess control and simulationCheminformatics and quantitative structure-activity relationshipsBiomolecular modelling and design
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Publications (8)

|Jan 03, 2025
Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents.

Nicholas J Williams, Lara Kabalan, Ljiljana Stojanovic

|Jun 11, 2024
Sequential closed-loop Bayesian optimization as a guide for organic molecular metallophotocatalyst formulation discovery.

Xiaobo Li, Yu Che, Linjiang Chen

|Nov 08, 2022
Bayesian Self-Optimization for Telescoped Continuous Flow Synthesis.

Adam D Clayton, Edward O Pyzer-Knapp, Mark Purdie

|Sep 16, 2022
Roughness of Molecular Property Landscapes and Its Impact on Modellability.

Matteo Aldeghi, David E Graff, Nathan Frey

|Aug 08, 2022
Self-Focusing Virtual Screening with Active Design Space Pruning.

David E Graff, Matteo Aldeghi, Joseph A Morrone

|Aug 14, 2021
Accelerating computational discovery of porous solids through improved navigation of energy-structure-function maps.

Edward O Pyzer-Knapp, Linjiang Chen, Graeme M Day

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Frequent Collaborators

2 joint publications

Connor W Coley

2 joint publications

Joseph A Morrone

2 joint publications

Linjiang Chen

2 joint publications

Matteo Aldeghi