Andrew D White

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2018-2023
Publications (10 Years): 18

Top Venues

Digital discovery

Chemical science

The Journal of chemical physics

Journal of chemical information and modeling

University of Rochester

University of Washington (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of Rochester

United States

Assistant Professor :: Chemical Engineering

Education History

University of Washington

United States

PHD :: Chemical Engineering

Publications

Geemi P Wellawatte, Heta A Gandhi, Aditi Seshadri, Andrew D White
A Perspective on Explanations of Molecular Prediction Models. Journal of chemical theory and computation (2023)
Andrew D White
The future of chemistry is language. Nature reviews. Chemistry (2023)
Alston Lo, Robert Pollice, AkshatKumar Nigam, Andrew D White, Mario Krenn, Alán Aspuru-Guzik
Recent advances in the self-referencing embedded strings (SELFIES) library. Digital discovery 2 (4) (2023)
Geemi P Wellawatte, Glen M Hocky, Andrew D White
Neural potentials of proteins extrapolate beyond training data. The Journal of chemical physics 159 (8) (2023)
Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali, Shruti Badhwar, Joshua D Bocarsly, Andres M Bran, Stefan Bringuier, L Catherine Brinson, Kamal Choudhary, Defne Circi, Sam Cox, Wibe A de Jong, Matthew L Evans, Nicolas Gastellu, Jerome Genzling, María Victoria Gil, Ankur Kumar Gupta, Zhi Hong, Alishba Imran, Sabine Kruschwitz, Anne Labarre, Jakub Lála, Tao Liu, Steven Ma, Sauradeep Majumdar, Garrett W Merz, Nicolas Moitessier, Elias Moubarak, Beatriz Mouriño, Brenden Pelkie, Michael Pieler, Mayk Caldas Ramos, Bojana Ranković, Samuel G Rodriques, Jacob N Sanders, Philippe Schwaller, Marcus Schwarting, Jiale Shi, Berend Smit, Ben E Smith, Joren Van Herck, Christoph Völker, Logan Ward, Sean Warren, Benjamin Weiser, Sylvester Zhang, Xiaoqi Zhang, Ghezal Ahmad Zia, Aristana Scourtas, K J Schmidt, Ian T Foster, Andrew D White, Ben Blaiszik
14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon. Digital discovery 2 (5) (2023)
Mehrad Ansari, Andrew D White
Serverless Prediction of Peptide Properties with Recurrent Neural Networks. Journal of chemical information and modeling (2023)
Andrew D White, Glen M Hocky, Heta A Gandhi, Mehrad Ansari, Sam Cox, Geemi P Wellawatte, Subarna Sasmal, Ziyue Yang, Kangxin Liu, Yuvraj Singh, Willmor J Peña Ccoa
Assessment of chemistry knowledge in large language models that generate code. Digital discovery 2 (2) (2023)
Mehrad Ansari, Andrew D White
Learning Peptide Properties with Positive Examples Only. bioRxiv : the preprint server for biology (2023)
Seren Hamsici, Andrew D White, Handan Acar
Peptide framework for screening the effects of amino acids on assembly. Science advances 8 (3) (2022)
Sam Cox, Andrew D White
Symmetric Molecular Dynamics. Journal of chemical theory and computation 18 (7) (2022)
Geemi P Wellawatte, Aditi Seshadri, Andrew D White
Model agnostic generation of counterfactual explanations for molecules. Chemical science 13 (13) (2022)
Glen M Hocky, Andrew D White
Natural language processing models that automate programming will transform chemistry research and teaching. Digital discovery 1 (2) (2022)
Ziyue Yang, Maghesree Chakraborty, Andrew D White
Predicting chemical shifts with graph neural networks. Chemical science 12 (32) (2021)
Zhiheng Li, Geemi P Wellawatte, Maghesree Chakraborty, Heta A Gandhi, Chenliang Xu, Andrew D White
Graph neural network based coarse-grained mapping prediction. Chemical science 11 (35) (2020)
Dilnoza B Amirkulova, Maghesree Chakraborty, Andrew D White
Experimentally Consistent Simulation of Aβ21-30 Peptides with a Minimal NMR Bias. The journal of physical chemistry. B 124 (38) (2020)
Maghesree Chakraborty, Jinyu Xu, Andrew D White
Is preservation of symmetry necessary for coarse-graining? Physical chemistry chemical physics : PCCP 22 (26) (2020)
Rainier Barrett, Andrew D White
Investigating Active Learning and Meta-Learning for Iterative Peptide Design. Journal of chemical information and modeling 61 (1) (2020)
Maghesree Chakraborty, Chenliang Xu, Andrew D White
Encoding and selecting coarse-grain mapping operators with hierarchical graphs. The Journal of chemical physics 149 (13) (2018)

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Publication Activity (10 Years)

Top Topics

Top Venues

Andrew D White