Active learning enables generation of molecules that advance the known Pareto front
This work creates a closed-loop molecule generation pipeline with iterative retraining on new quantum chemical simulation data and generates molecules with properties extending beyond the training distribution and achieves a 79% improvement in out-of-distribution molecule classification accuracy.
Evan R. Antoniuk, Peggy Li, N. Keilbart et al.
· npj Computational Materials · 11 citations
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