3 accepted papers
Classical intuitions cast minimizing reverse KL as "mode seeking" and forward KL as "mass covering". In KL-regularized reinforcement learning, however, the regularizer determines _both_ the target distribution's shape _and_ the divergence being implicitly minimized, making its role more nuanced than…
Retrosynthesis, the process of breaking down a target molecule into simpler precursors through a series of valid reactions, stands at the core of organic chemistry and drug development. Although recent machine learning (ML) research has advanced single-step retrosynthetic modeling and subsequent rou…
Generative molecular design has moved from proof-of-concept to real-world applicability, as marked by the surge in very recent papers reporting experimental validation. Key challenges in explainability and sample efficiency present opportunities to enhance generative design to directly optimize expe…