GraphML News (July 27th) - LLMs in Chemistry, Discrete Flow Matching

ICML kept most of the community busy (Saturday is the last day of workshops) while in the other news Llama 3.1, SearchGPT, AlphaProof, and AlphaGeometry 2 took the headlines of approaching AGI singularity. Anyways, August would likely be a quieter month.

Some fresh works for the weekend reading:

A Review of Large Language Models and Autonomous Agents in Chemistry by Mayk Ramos, Christopher Collison, and Andrew White - a massive survey on what current gen of LLMs can do in chemistry - from property prediction and synthesis prediction to tool-augmented and multi-modal frontier models for orchestrating automated discovery labs. (paying respects to the LLM week)

Discrete Flow Matching by Itai Gat and Meta FAIR including Ricky Chen and Yaron Lipman - the OG authors of (Riemannian) Flow Matching. Discrete FM is now competitive to Llama 2/3 on coding tasks - so we should expect that module to be in all generative models for molecules, proteins, and crystals around ICLR’25 submissions and later.

Generative Modeling of Molecular Dynamics Trajectories by Bowen Jing and Hannes Stärk - MD via stochastic interpolants, supports accurate forward simulation, upsampling, interpolation between two states in the trajectory, and even inpainting of the simulated structure.