benchmark datasets 1chemical property prediction 1computational chemistry 1neural networks 1physics-informed learning 1
From the 1 of 2 linked papers with an AI index.
2 papers
cs.LG2026
RamanPFN: learning from Raman spectral structure with a tabular foundation model
Xingyu Pan, Huan Wang, Jinjia Guo +3
Raman spectroscopy enables non-destructive, label-free molecular characterization across materials science, biomedicine and process monitoring. Predictive Raman datasets often cont…
cs.LG2026
Chem World: A Large-Scale Benchmark and Physics-Informed Framework for Trustworthy Chemical Property Prediction
Tianyou Bai, Huan Wang, Mingchen Gao +4
The paper introduces Chem World, a large benchmark of 17 chemical datasets for predicting various molecular properties, and proposes Mixture-PINN, a physics-informed neural network…