chemprop /Chemprop
Molecular property prediction via message passing
★ 2.5k · Updated 8w ago · MIT
Target-aware molecule generation and affinity prediction
The paper or list names a code repository. The repository itself was not opened.
Last commit 2024-01-10
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chemprop /Chemprop
Molecular property prediction via message passing
★ 2.5k · Updated 8w ago · MIT
microsoft /skala
Skala exchange-correlation functional
★ 262 · Updated 6w ago · MIT
MorganCThomas /MolScore
De novo molecular design scoring benchmark
★ 243 · Updated 6mo ago · MIT
AIRI-Institute /nablaDFT
Conformational energy and Hamiltonian prediction benchmark
★ 241 · Updated 6mo ago · MIT
FanmengWang /WGFormer
Molecular ground-state conformation prediction
★ 31 · Updated 7mo ago · GPL-3
samgoldman97 /MIST-CF
Predicting MS1 precursor chemical formula from MS/MS data
★ 27 · Updated 3y ago · MIT