3 papers
cs.LG2025
Efficient Biological Data Acquisition through Inference Set Design
Ihor Neporozhnii, Julien Roy, Emmanuel Bengio +1
In drug discovery, highly automated high-throughput laboratories are used to screen a large number of compounds in search of effective drugs. These experiments are expensive, so on…
cs.LG2025
SynFlowNet: Design of Diverse and Novel Molecules with Synthesis Constraints
Miruna Cretu, Charles Harris, Ilia Igashov +6
Generative models see increasing use in computer-aided drug design. However, while performing well at capturing distributions of molecular motifs, they often produce synthetically…
cs.LG2024
Effective Reward Specification in Deep Reinforcement Learning
Julien Roy
In the last decade, Deep Reinforcement Learning has evolved into a powerful tool for complex sequential decision-making problems. It combines deep learning's proficiency in process…