8 papers
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…
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…
UniGenX: a unified generative foundation model that couples sequence, structure and function to accelerate scientific design across proteins, molecules and materials
Gongbo Zhang, Yanting Li, Renqian Luo +31
Function in natural systems arises from one-dimensional sequences forming three-dimensional structures with specific properties. However, current generative models suffer from crit…
Chemist-aligned retrosynthesis by ensembling diverse inductive bias models
Krzysztof Maziarz, Guoqing Liu, Hubert Misztela +8
Chemical synthesis remains a critical bottleneck in the discovery and manufacture of functional small molecules. AI-based synthesis planning models could be a potential remedy to f…
Nature Language Model: Deciphering the Language of Nature for Scientific Discovery
Yingce Xia, Peiran Jin, Shufang Xie +43
Foundation models have revolutionized natural language processing and artificial intelligence, significantly enhancing how machines comprehend and generate human languages. Inspire…
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets
Piotr GaiÅski, MichaÅ Koziarski, Krzysztof Maziarz +3
Single-step retrosynthesis aims to predict a set of reactions that lead to the creation of a target molecule, which is a crucial task in molecular discovery. Although a target mole…