Research map / Probabilistic and scientific modeling / Molecules and proteins
A Model to Search for Synthesizable Molecules
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Measured effects reported in the paper
| What was changed | Where | Measured | Effect |
|---|---|---|---|
| Generate products by selecting available reactants and applying the Molecular Transformer | Molecule Chef · USPTO-derived training set | validity (%): 85.86 -> 99.05; 100.00 | Mixed |
| Generate products by selecting available reactants and applying the Molecular Transformer | Molecule Chef · USPTO-derived training set | novelty (%): 93.37 -> 89.11; 95.88 | Hurt |
| Use gradient steps from a learned QED predictor instead of a random walk | Molecule Chef latent-space optimization · Local optimization of QED | best QED score | Helped |
| Use the reachable-product subset rather than products with out-of-vocabulary reactants | Molecule Chef retrosynthesis · USPTO test set | correlation of reconstructed and original QED | Helped |
| Generate molecules through reactant selection and predicted reactions rather than direct CVAE or GVAE generation | Molecule Chef · Qualitative random walks in latent space | expert-assessed chemical stability and safety | Helped |
Closest papers by meaning
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- Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation (ICLR 2024 · similarity 0.88)
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