Dataset containing molecules used in assessing IMPG2 performance
- Dataset3 originates from the IMPRESSION paper[1]
- DFT8K_bg are structures directly sampled from CASCADE but recalculated using wB97XD to align with our DFT functional[2]
- Holdout contains our withheld data during model training of IMPRESSION Generation 2
- W. Gerrard, L.A. Bratholm, M.J. Packer, A.J. Mulholland, D.R. Glowacki and C.P. Butts, Chemical Science, 2020, 11(2), 508-515
- Y. Guan, S.S. Sowndarya, L.C. Gallegos, P.C.S. John and R.S. Paton, Chemical Science, 2021, 12(36), 12012-12026.