52 citations · 65 across the 11 of their papers we have counts for
3 papers · 1 filter
PGFS++: Molecular Property Improvement under Synthesis and Diversity Constraints
Boqiao Zhang, Godbless James, Sai Krishna Gottipati +1
Improving molecular properties, such as drug-likeness or binding affinity, is a recurring task in early-stage drug discovery. However, molecules optimized in an unconstrained chemi…
Maximum Reward Formulation In Reinforcement Learning
Sai Krishna Gottipati, Yashaswi Pathak, Rohan Nuttall +6
Reinforcement learning (RL) algorithms typically deal with maximizing the expected cumulative return (discounted or undiscounted, finite or infinite horizon). However, several cruc…
Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning
Sai Krishna Gottipati, Boris Sattarov, Sufeng Niu +9
Over the last decade, there has been significant progress in the field of machine learning for de novo drug design, particularly in deep generative models. However, current generat…