2025
A Dataset for Distilling Knowledge Priors from Literature for Therapeutic Design
Haydn Thomas Jones, Natalie Maus, Josh magnus Ludan, Maggie Ziyu Huan, Jiaming Liang, Marcelo Der Torossian Torres +6
NeurIPS 2025poster
AI-driven discovery can greatly reduce design time and enhance new therapeutics' effectiveness. Models using simulators explore broad design spaces but risk violating implicit constraints due to a lack of experimental priors. For example, in a new analysis across diverse models on the GuacaMol bench…