2 papers
cs.LG2026
Case-Guided Sequential Assay Planning in Drug Discovery
Tianchi Chen, Jan Bima, Sean L. Wu +3
Optimally sequencing experimental assays in drug discovery is a high-stakes planning problem under severe uncertainty and resource constraints. A primary obstacle for standard rein…
cs.LG2026
Transformer-Based Approach for Automated Functional Group Replacement in Chemical Compounds
Bo Pan, Zhiping Zhang, Kevin Spiekermann +4
Functional group replacement is a pivotal approach in cheminformatics to enable the design of novel chemical compounds with tailored properties. Traditional methods for functional…