topu-benchmark /TopU-LBVS
TopU-LBVS: A Realistic Multi Target Benchmark for Ligand Based Virtual Screening
★ — · Updated unknown · Licence unknown
RECOB: Reliable Benchmarking of Experimental Optimization in Chemistry and Materials Science
The paper or list names a code repository. The repository itself was not opened.
The year the source list gave; the exact date was not checked.
topu-benchmark /TopU-LBVS
TopU-LBVS: A Realistic Multi Target Benchmark for Ligand Based Virtual Screening
★ — · Updated unknown · Licence unknown
On the Selectivity of Generative Models in Structure-Based Drug Design
★ — · Updated unknown · Licence unknown
atomistic-machine-learning /SchNet
Atomistic system property prediction
★ 944 · Updated 2d ago · Licence unknown
gasteigerjo /DimeNet
Molecular graph property prediction
★ 361 · Updated 3y ago · Licence unknown
TUM-DAML /GemNet
Directional graph neural network for molecules
★ 222 · Updated 3y ago · Licence unknown
mirunacrt /SynFlowNet
Synthesis-based molecule generation via GFlowNet
★ 135 · Updated 1y ago · MIT