3 accepted papers
Adapting generative foundation models, in particular diffusion and flow models, to optimize given reward functions (e.g., binding affinity) while satisfying constraints (e.g., molecular synthesizability) is fundamental for their adoption in real-world scientific discovery applications such as molecu…
Adapting large-scale flow and diffusion models to downstream tasks through reward optimization is essential for their adoption in real-world applications, including scientific discovery and image generation. While recent fine-tuning methods based on reinforcement learning and stochastic optimal cont…
The efficient exploration of chemical space to design molecules with intended properties enables the accelerated discovery of drugs, materials, and catalysts, and is one of the most important outstanding challenges in chemistry. Encouraged by the recent surge in computer power and artificial intelli…