Computational chemistry

Probabilistic Inference for Controlling Diffusion Models

Probabilistic Inference for Controlling Diffusion Models

An in-depth presentation on controlling diffusion models during inference, categorizing techniques into sequential and parallel families. The talk explores both approximate and exact probabilistic inference methods, highlighting their underlying principles, computational trade-offs, and applications in areas like rare event sampling and protein design. A practical roadmap is provided for selecting the most suitable control strategy based on objective and computational resources.

🔬There Is No AlphaFold for Materials — AI for Materials Discovery with Heather Kulik

🔬There Is No AlphaFold for Materials — AI for Materials Discovery with Heather Kulik

Professor Heather Kulik shares her hard-won perspective on applying AI to materials science, from discovering novel polymers with surprising quantum properties to the practical limitations of LLMs and the critical need for integrating deep domain expertise with data-driven methods.