Next session

A Priori Sampling of Transition States with Guided Diffusion

Wednesday, May 6th, 2026 · 08:30 AM PT / 11:30 AM ET / 5:30 PM CET

Next session cover
We will introduce ASTRA, a generative framework that tackles transition state discovery through the inference-time steering of score-based diffusion models. We will discuss how this approach bypasses the need for prior mechanistic knowledge, using score-based interpolation as initialisation of the transition state ensemble followed by a novel Score-Aligned Ascent (SAA) method that refines these initial guesses. We will demonstrate how ASTRA successfully identifies competing pathways and first-order saddle points using only short molecular dynamics trajectories from known metastable basins as training data.

Ongoing Reading Group

LeMaterial Reading Group

The LeMaterial Reading Group is a recurring gathering where we discuss recent papers at the intersection of AI and materials science. Sessions are co-hosted by Entalpic and The AI Alliance.

We cover foundation models, chemistry ML, representation learning, and benchmarks.

Need a one-off invite instead? Use Add to Calendar in the next session card.

Open to everyone. Students, researchers, engineers, and anyone curious about AI for materials science is welcome to join.

Typical schedule

Times vary based on papers. Details are posted in #general.

PT 8:30 AM ET 11:30 AM CET 5:30 PM

Past recordings

Cannot make it live? All sessions are recorded and uploaded to the YouTube playlist.

Suggest a paper

Have an interesting paper you would like us to discuss? We welcome suggestions from all research areas at the intersection of AI and materials science.

  • Email the organizers: luis.pinto [at] entalpic [dot] ai, ali.ramlaoui [at] entalpic [dot] ai.
  • Or share it in the #general channel on Slack.