Edward O. Pyzer‐Knapp - Publications, H-index & Citations

Edward O. Pyzer‐Knapp

international business machines (ibm)

24H指数

99论文数

2.5K被引数

收录论文 27

发表时间

Global properties of the energy landscape: a testing and training arena for machine learned potentials 能量景观的全局性质：机器学习势能的测试与训练平台

npj Computational Materials

IF11.9

2025-12-04

OAAI

Vlad Cărare; Fabian L. Thiemann; Joe D. Morrow; David J. Wales; Edward O. Pyzer-Knapp; Luke Dicks

DGCNN approach links metagenome-derived taxon and functional information providing insight into global soil organic carbon

NPJ BIOFILMS AND MICROBIOMES

IF9.2

2024-10-26

OAAI

Gardiner, Laura-Jayne; Marshall, Matthew; Reusch, Katharina; Dearden, Chris; Birmingham, Mark; Carrieri, Anna Paola; Pyzer-Knapp, Edward O.; Krishna, Ritesh; Neal, Andrew L.

Advancing biomolecular simulation through exascale HPC, AI and quantum computing

CURRENT OPINION IN STRUCTURAL BIOLOGY

IF7

2024-08-01

OAAI

Pyzer-Knapp, Edward O.; Curioni, Alessandro

Explainable Gaussian processes: a loss landscape perspective

MACHINE LEARNING-SCIENCE AND TECHNOLOGY

IF4.6

2024-07-23

OAAI

Niroomand, Maximilian P.; Dicks, Luke; Pyzer-Knapp, Edward O.; Wales, David J.

Sequential closed-loop Bayesian optimization as a guide for organic molecular metallophotocatalyst formulation discovery 顺序闭环贝叶斯优化作为有机分子金属光催化剂配方发现的指南

NATURE CHEMISTRY

IF20.2

2024-06-11

OAAI

Li, Xiaobo; Che, Yu; Chen, Linjiang; Liu, Tao; Wang, Kewei; Liu, Lunjie; Yang, Haofan; Pyzer-Knapp, Edward O.; Cooper, Andrew I.

A physics-inspired approach to the understanding of molecular representations and models

MOLECULAR SYSTEMS DESIGN & ENGINEERING

IF3.2

2024-01-01

OAAI

Dicks, Luke; Graff, David E.; Jordan, Kirk E.; Coley, Connor W.; Pyzer-Knapp, Edward O.

Insights into machine learning models from chemical physics: an energy landscapes approach (EL for ML)从化学物理中洞察机器学习模型: 能源景观方法 (EL for ML)

DIGITAL DISCOVERY

IF5.6

2024-01-01

OAAI

Niroomand, Maximilian P.; Dicks, Luke; Pyzer-Knapp, Edward O.; Wales, David J.

Evaluating the roughness of structure-property relationships using pretrained molecular representations

DIGITAL DISCOVERY

IF5.6

2023-01-01

OAAI

Graff, David E.; Pyzer-Knapp, Edward O.; Jordan, Kirk E.; Shakhnovich, Eugene I.; Coley, Connor W.

A multi-fidelity machine learning approach to high throughput materials screening

NPJ COMPUTATIONAL MATERIALS

IF11.9

2022-12-19

OAAI

Fare, Clyde; Fenner, Peter; Benatan, Matthew; Varsi, Alessandro; Pyzer-Knapp, Edward O. O.

Bayesian Self-Optimization for Telescoped Continuous Flow Synthesis 用于伸缩连续流综合的贝叶斯自优化

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

IF16.9

2022-12-13

OAAI

Clayton, Adam D.; Pyzer-Knapp, Edward O.; Purdie, Mark; Jones, Martin F.; Barthelme, Alexandre; Pavey, John; Kapur, Nikil; Chamberlain, Thomas W.; Blacker, A. John; Bourne, Richard A.

Bayesian Optimization for Field-Scale Geological Carbon Storage

ENGINEERING

IF11.6

2022-11-01

PREAI

Lu, Xueying; Jordan, Kirk E.; Wheeler, Mary F.; Pyzer-Knapp, Edward O.; Benatan, Matthew

Roughness of Molecular Property Landscapes and Its Impact on Modellability

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2022-09-16

OAAI

Aldeghi, Matteo; Graff, David E.; Frey, Nathan; Morrone, Joseph A.; Pyzer-Knapp, Edward O.; Jordan, Kirk E.; Coley, Connor W.

Self-Focusing Virtual Screening with Active Design Space Pruning

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2022-08-06

OAAI

Graff, David E.; Aldeghi, Matteo; Morrone, Joseph A.; Jordan, Kirk E.; Pyzer-Knapp, Edward O.; Coley, Connor W.

Accelerating materials discovery using artificial intelligence, high performance computing and robotics 利用人工智能、高性能计算和机器人技术加速材料发现

NPJ COMPUTATIONAL MATERIALS

IF11.9

2022-04-26

144

OAAI

Pyzer-Knapp, Edward O.; Pitera, Jed W.; Staar, Peter W. J.; Takeda, Seiji; Laino, Teodoro; Sanders, Daniel P.; Sexton, James; Smith, John R.; Curioni, Alessandro

Accelerating computational discovery of porous solids through improved navigation of energy-structure-function maps

SCIENCE ADVANCES

IF12.5

2021-08-13

OAAI

Pyzer-Knapp, Edward O.; Chen, Linjiang; Day, Graeme M.; Cooper, Andrew I.

Interpreting machine learning models to investigate circadian regulation and facilitate exploration of clock function

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2021-08-05

OAAI

Gardiner, Laura-Jayne; Rusholme-Pilcher, Rachel; Colmer, Josh; Rees, Hannah; Crescente, Juan Manuel; Carrieri, Anna Paola; Duncan, Susan; Pyzer-Knapp, Edward O.; Krishna, Ritesh; Hall, Anthony

Explainable AI reveals changes in skin microbiome composition linked to phenotypic differences

SCIENTIFIC REPORTS

IF3.9

2021-02-25

OAAI

Carrieri, Anna Paola; Haiminen, Niina; Maudsley-Barton, Sean; Gardiner, Laura-Jayne; Murphy, Barry; Mayes, Andrew E.; Paterson, Sarah; Grimshaw, Sally; Winn, Martyn; Shand, Cameron; Hadjidoukas, Panagiotis; Rowe, Will P. M.; Hawkins, Stacy; MacGuire-Flanagan, Ashley; Tazzioli, Jane; Kenny, John G.; Parida, Laxmi; Hoptroff, Michael; Pyzer-Knapp, Edward O.

Using human in vitro transcriptome analysis to build trustworthy machine learning models for prediction of animal drug toxicity

SCIENTIFIC REPORTS

IF3.9

2020-06-12

OAAI

Gardiner, Laura-Jayne; Carrieri, Anna Paola; Wilshaw, Jenny; Checkley, Stephen; Pyzer-Knapp, Edward O.; Krishna, Ritesh

Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields 利用机器学习实现粗粒分子力场的有效参数化

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2019-09-24

OAAI

McDonagh, James L.; Shkurti, Ardita; Bray, David J.; Anderson, Richard L.; Pyzer-Knapp, Edward O.

Streaming histogram sketching for rapid microbiome analytics

MICROBIOME

IF12.7

2019-03-16

OAAI

Rowe, Will P. M.; Carrieri, Anna Paola; Alcon-Giner, Cristina; Caim, Shabhonam; Shaw, Alex; Sim, Kathleen; Kroll, J. Simon; Hall, Lindsay J.; Pyzer-Knapp, Edward O.; Winn, Martyn D.

研究方向