#computational chemistry — top 20, last 30d
| 8 | ℹ |
AIMNet2-rxn: A machine-learned potential for generalized reaction modeling on a millions-of-pathways scale.
(science.org)
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Science Advances 2026-10-07 | #machine learning #computational chemistry #simulation #reaction-modeling | |
| 0 | ℹ |
DesignMaster: A Multi-Conditional Diffusion Framework for Rational PROTAC Design.
(academic.oup.com)
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Bioinformatics 2026-09-24 | #protein degradation #drug design #generative_models #molecular_generation #computational chemistry | |
| 0 | ℹ |
CHCl(.-) activates oxygen-containing gases: Uncovering intrinsic reaction nature from a multiscale theoretical investigation.
(linkinghub.elsevier.com)
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iScience 2026-09-16 | #computational chemistry #molecular modeling #ion-molecule-reactions #atmospheric chemistry |