Andrew D White

26PUBLICATIONS
133CO-AUTHORS
Statistical mechanics in chemistryModelling and simulationComputational chemistrySemi- and unsupervised learningProgramming languages
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Publications (26)

|Jul 13, 2026
Censoring chemical data to mitigate dual use risk.

|Apr 01, 2026
MDCrow: automating molecular dynamics workflows with large language models.

Quintina Campbell, Sam Cox, Jorge Medina

|Mar 19, 2026
Looking back and to the future after four-plus years of language in chemistry.

Glen M Hocky, Andrew D White

|Mar 04, 2025
PLUMED Tutorials: A collaborative, community-driven learning ecosystem.

Gareth A Tribello, Massimiliano Bonomi, Giovanni Bussi

|Jan 20, 2025
A review of large language models and autonomous agents in chemistry.

Mayk Caldas Ramos, Christopher J Collison, Andrew D White

|May 27, 2024
Augmenting large language models with chemistry tools.

Andres M Bran, Sam Cox, Oliver Schilter

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Frequent Collaborators

5 joint publications

Glen M Hocky

4 joint publications

Maghesree Chakraborty

4 joint publications

Geemi P Wellawatte

4 joint publications

Mayk Caldas Ramos