3 papers
physics.chem-ph2026
Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space
Sebastian Ehlert, Jan Hermann, Thijs Vogels +11
Accurate thermochemical data with sub-chemical accuracy (within 1 kcal mol of the empirical ground truth) are essential for advancing computational chemistry methods. Howeve…
cs.LG2025
A Scientific Reasoning Model for Organic Synthesis Procedure Generation
Guoqing Liu, Junren Li, Zihan Zhao +7
Solving computer-aided synthesis planning is essential for enabling fully automated, robot-assisted synthesis workflows and improving the efficiency of drug discovery. A key challe…
q-bio.QM2024
Improved motif-scaffolding with SE(3) flow matching
Jason Yim, Andrew Campbell, Emile Mathieu +9
Protein design often begins with the knowledge of a desired function from a motif which motif-scaffolding aims to construct a functional protein around. Recently, generative models…