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physics.chem-ph2026
FragmentFlow: Scalable Transition State Generation for Large Molecules
Ron Shprints, Peter Holderrieth, Juno Nam +2
Transition states (TSs) are central to understanding and quantitatively predicting chemical reactivity and reaction mechanisms. Although traditional TS generation methods are compu…
physics.chem-ph2024
Revealing the Relationship Between Publication Bias and Chemical Reactivity with Contrastive Learning
Wenhao Gao, Priyanka Raghavan, Ron Shprints +1
A synthetic method's substrate tolerance and generality are often showcased in a "substrate scope" table. However, substrate selection exhibits a frequently discussed publication b…