Last Updated: 09/26/2026
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Found 52 publications
Bayesian Optimization of Catalysis with In-Context Learning.
Journal: ACS central science
Published: December 24, 2025
Looking back and to the future after four-plus years of language in chemistry.
Journal: Digital discovery
Published: December 10, 2025
Plastic microfibers in water, macroinvertebrates and Chilean pencil catfish across the Mapocho River basin (Chile): Occurrence, characteristics, exposure and trophic transfer trends.
Journal: Environmental pollution (Barking, Essex : 1987)
Published: December 04, 2025
Censoring chemical data to mitigate dual use risk.
Journal: Digital discovery
Published: November 18, 2025
MDCrow: automating molecular dynamics workflows with large language models.
Journal: Machine learning: science and technology
Published: October 24, 2025
Incorporation of Ligand Charge and Metal Oxidation State Considerations into the Computational Solvent Removal and Activation of Experimental Crystal Structures Preceding Molecular Simulation.
Journal: Journal of chemical information and modeling
Published: December 23, 2024
PLUMED Tutorials: A collaborative, community-driven learning ecosystem.
Journal: The Journal of chemical physics
Published: December 03, 2024
MOSAEC-DB: a comprehensive database of experimental metal-organic frameworks with verified chemical accuracy suitable for molecular simulations.
Journal: Chemical science
Published: November 04, 2024
A review of large language models and autonomous agents in chemistry.
Journal: Chemical science
Published: June 15, 2024
Last Updated: 09/26/2026