Edward O. Pyzer‐Knapp

2.5k total citations · 1 hit paper
44 papers, 1.6k citations indexed

About

Edward O. Pyzer‐Knapp is a scholar working on Materials Chemistry, Computational Theory and Mathematics and Molecular Biology. According to data from OpenAlex, Edward O. Pyzer‐Knapp has authored 44 papers receiving a total of 1.6k indexed citations (citations by other indexed papers that have themselves been cited), including 26 papers in Materials Chemistry, 17 papers in Computational Theory and Mathematics and 12 papers in Molecular Biology. Recurrent topics in Edward O. Pyzer‐Knapp's work include Machine Learning in Materials Science (23 papers), Computational Drug Discovery Methods (15 papers) and Protein Structure and Dynamics (5 papers). Edward O. Pyzer‐Knapp is often cited by papers focused on Machine Learning in Materials Science (23 papers), Computational Drug Discovery Methods (15 papers) and Protein Structure and Dynamics (5 papers). Edward O. Pyzer‐Knapp collaborates with scholars based in United Kingdom, United States and Switzerland. Edward O. Pyzer‐Knapp's co-authors include Alán Aspuru‐Guzik, Kewei Li, Changwon Suh, Jorge Aguilera‐Iparraguirre, Rafael Gómez‐Bombarelli, Graeme M. Day, Andrew I. Cooper, Alessandro Curioni, Teodoro Laino and Peter Staar and has published in prestigious journals such as Proceedings of the National Academy of Sciences, Journal of the American Chemical Society and Angewandte Chemie International Edition.

In The Last Decade

Edward O. Pyzer‐Knapp

41 papers receiving 1.6k citations

Hit Papers

align trajectories

What are hit papers?

Hit papers significantly outperform the citation benchmark for their cohort. A paper qualifies if it has ≥500 total citations, achieves ≥1.5× the top-1% citation threshold for papers in the same subfield and year (this is the minimum needed to enter the top 1%, not the average within it), or reaches the top citation threshold in at least one of its specific research topics.

Accelerating materials discovery using artificial intelligence, high performance computing and robotics

2022 241 citations Edward O. Pyzer‐Knapp, Peter Staar et al. npj Computational Materials profile →

Peers

Countries citing papers authored by Edward O. Pyzer‐Knapp

Since Specialization

Citations

This map shows the geographic impact of Edward O. Pyzer‐Knapp's research. It shows the number of citations coming from papers published by authors working in each country. You can also color the map by specialization and compare the number of citations received by Edward O. Pyzer‐Knapp with the expected number of citations based on a country's size and research output (numbers larger than one mean the country cites Edward O. Pyzer‐Knapp more than expected).

Fields of papers citing papers by Edward O. Pyzer‐Knapp

Since Specialization

Physical SciencesHealth SciencesLife SciencesSocial Sciences

This network shows the impact of papers produced by Edward O. Pyzer‐Knapp. Nodes represent research fields, and links connect fields that are likely to share authors. Colored nodes show fields that tend to cite the papers produced by Edward O. Pyzer‐Knapp. The network helps show where Edward O. Pyzer‐Knapp may publish in the future.

Co-authorship network of co-authors of Edward O. Pyzer‐Knapp

This figure shows the co-authorship network connecting the top 25 collaborators of Edward O. Pyzer‐Knapp. A scholar is included among the top collaborators of Edward O. Pyzer‐Knapp based on the total number of citations received by their joint publications. Widths of edges represent the number of papers authors have co-authored together. Node borders signify the number of papers an author published with Edward O. Pyzer‐Knapp. Edward O. Pyzer‐Knapp is excluded from the visualization to improve readability, since they are connected to all nodes in the network.

All Works

Sort: Min cites: Since: Top N: Style:

20 of 20 papers shown

#	Work	Indexed citations
1	Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents 2025 ·Scientific Data ·Nicholas J. Williams, Lara Kabalan, Ljiljana Stojanović, Viktor Zólyomi, Edward O. Pyzer‐Knapp	3
2	Global properties of the energy landscape: a testing and training arena for machine learned potentials 2025 ·npj Computational Materials ·(unknown), Fabian L. Thiemann, (unknown), David J. Wales, Edward O. Pyzer‐Knapp, (unknown)	0
3	Foundation models for materials discovery – current state and future directions 2025 ·npj Computational Materials ·Edward O. Pyzer‐Knapp, Matteo Manica, Peter Staar, (unknown), Patrick Ruch, Teodoro Laino, John R. Smith, Alessandro Curioni	20
4	Encapsulation of hydrophobic pollutants within a large water-soluble [Fe4L6]4− cage 2025 ·Cell Reports Physical Science ·(unknown), George F. S. Whitehead, Edward O. Pyzer‐Knapp, Imogen A. Riddell	0
5	A physics-inspired approach to the understanding of molecular representations and models 2024 ·Molecular Systems Design & Engineering ·(unknown), David Graff, Kirk E. Jordan, Connor W. Coley, Edward O. Pyzer‐Knapp	3
6	Insights into machine learning models from chemical physics: an energy landscapes approach (EL for ML) 2024 ·Digital Discovery ·(unknown), (unknown), Edward O. Pyzer‐Knapp, David J. Wales	3
7	Advancing biomolecular simulation through exascale HPC, AI and quantum computing 2024 ·Current Opinion in Structural Biology ·Edward O. Pyzer‐Knapp, Alessandro Curioni	8
8	DGCNN approach links metagenome-derived taxon and functional information providing insight into global soil organic carbon 2024 ·npj Biofilms and Microbiomes ·Laura‐Jayne Gardiner, (unknown), (unknown), Claire Dearden, (unknown), Anna Paola Carrieri, Edward O. Pyzer‐Knapp, Ritesh Krishna, Andrew L. Neal	2
9	Sequential closed-loop Bayesian optimization as a guide for organic molecular metallophotocatalyst formulation discovery 2024 ·Nature Chemistry ·Xiaobo Li, (unknown), Linjiang Chen, Tao Liu, KeWei Wang, Lunjie Liu, Haofan Yang, Edward O. Pyzer‐Knapp, Andrew I. Cooper	26
10	Evaluating the roughness of structure–property relationships using pretrained molecular representations 2023 ·Digital Discovery ·David Graff, Edward O. Pyzer‐Knapp, Kirk E. Jordan, Eugene I. Shakhnovich, Connor W. Coley	5
11	Combining explainable machine learning, demographic and multi-omic data to inform precision medicine strategies for inflammatory bowel disease 2022 ·PLoS ONE ·Laura‐Jayne Gardiner, Anna Paola Carrieri, (unknown), (unknown), (unknown), (unknown), Edward O. Pyzer‐Knapp	22
12	Roughness of Molecular Property Landscapes and Its Impact on Modellability 2022 ·Journal of Chemical Information and Modeling ·Matteo Aldeghi, David Graff, Nathan C. Frey, Joseph A. Morrone, Edward O. Pyzer‐Knapp, Kirk E. Jordan, Connor W. Coley	28
13	Interpreting machine learning models to investigate circadian regulation and facilitate exploration of clock function 2021 ·Proceedings of the National Academy of Sciences ·Laura‐Jayne Gardiner, Rachel Rusholme‐Pilcher, (unknown), Hannah Rees, (unknown), Anna Paola Carrieri, Susan Duncan, Edward O. Pyzer‐Knapp, Ritesh Krishna, Anthony Hall	14
14	Explainable AI reveals changes in skin microbiome composition linked to phenotypic differences 2021 ·Scientific Reports ·Anna Paola Carrieri, Niina Haiminen, (unknown), Laura‐Jayne Gardiner, Barry Murphy, Andrew E. Mayes, (unknown), Sally Grimshaw, Martyn Winn, (unknown), Panagiotis Hadjidoukas, Will Rowe, (unknown), (unknown), (unknown), John Kenny, Laxmi Parida, Michael Hoptroff, Edward O. Pyzer‐Knapp	64
15	Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks 2020 ·ePubs (Science and Technology Facilities Council, Research Councils UK) ·Clyde Fare, Lukas Turcani, Edward O. Pyzer‐Knapp	8
16	Using human in vitro transcriptome analysis to build trustworthy machine learning models for prediction of animal drug toxicity 2020 ·Scientific Reports ·Laura‐Jayne Gardiner, Anna Paola Carrieri, (unknown), (unknown), Edward O. Pyzer‐Knapp, Ritesh Krishna	24
17	Welcome to the first issue of Applied AI Letters 2020 ·SHILAP Revista de lepidopterología ·Edward O. Pyzer‐Knapp, James Cuff, (unknown), Olexandr Isayev, Simon Maskell	2
18	Streaming histogram sketching for rapid microbiome analytics 2019 ·Microbiome ·Will Rowe, Anna Paola Carrieri, Cristina Alcon‐Giner, Shabhonam Caim, Alex Shaw, Kathleen Sim, J. Simon Kroll, Lindsay J. Hall, Edward O. Pyzer‐Knapp, Martyn Winn	15
19	The Harvard organic photovoltaic dataset 2016 ·Scientific Data ·Steven A. Lopez, Edward O. Pyzer‐Knapp, Gregor N. C. Simm, (unknown), Kewei Li, (unknown), Johannes Hachmann, Alán Aspuru‐Guzik	99
20	In silico Design of Supramolecules from Their Precursors: Odd–Even Effects in Cage-Forming Reactions 2013 ·Journal of the American Chemical Society ·Kim E. Jelfs, Edward G. B. Eden, (unknown), (unknown), Edward O. Pyzer‐Knapp, Hugh P. G. Thompson, John Bacsa, Graeme M. Day, Dave J. Adams, Andrew I. Cooper	76

Rankless uses publication and citation data sourced from OpenAlex, an open and comprehensive bibliographic database. While OpenAlex provides broad and valuable coverage of the global research landscape, it—like all bibliographic datasets—has inherent limitations. These include incomplete records, variations in author disambiguation, differences in journal indexing, and delays in data updates. As a result, some metrics and network relationships displayed in Rankless may not fully capture the entirety of a scholar's output or impact.

Explore authors with similar magnitude of impact