Thompson Sampling

Active-learning virtual screening over un-enumerated combinatorial libraries. Probabilistically search reagent space with your reaction SMARTS and scoring objective. To choose the next compounds to make from your own measurements and a candidate list you already have, use Active Learning instead.
Estimated minimum cost: $—

Examples

Reaction and scoring

Define the reaction SMARTS and choose how synthesized products are scored during Thompson Sampling.

Reagent libraries

Provide one reagent source per reaction component. Use SMILES text (one per line) or upload a .smi file with SMILES name rows.

Component 1

Search parameters

Control warmup sampling, search length, and optional prior settings passed to the PatWalters/TS worker.