I trained a local AI model that generated 22,000+ novel drug-like molecules — verified against 4.6M known compounds. Dataset available.
Built an 80M parameter causal transformer on consumer hardware (RTX 5070), trained on MOSES + ZINC-250k. Generated and filtered for QED ≥ 0.5, SA ≤ 4.0, MW ≤ 500. Top compound hits QED 0.947. 100% novel against MOSES, ZINC, and ChEMBL.
HuggingFace: https://huggingface.co/datasets/MKEChem/mke-novel-druglike-smiles
Happy to answer questions about the generation method.
u/ChemMKE — 6 hours ago