Next session

Zatom-1: A Multimodal Flow Foundation Model for 3D Molecules and Materials

Wednesday, March 18, 2026 · 9:30 AM PT / 12:30 PM ET / 5:30 PM CET

Next session cover
We introduce Zatom-1, a multimodal foundation model for 3D small molecules and materials that generates realistic molecules, thermodynamically stable materials, and valid metal-organic frameworks while achieving competitive performance for PoseBusters and LeMat-GenBench. By pretraining across multiple atomistic modalities with a self-supervised generative flow matching objective, we demonstrate the first case of positive predictive transfer learning where modeling materials enhances molecular property prediction accuracy for downstream tasks like QM9 and Matbench. Zatom-1 is powered by an approximately equivariant transformer architecture that scales effectively in ambient space and outperforms existing equivariant and latent generative models.

Upcoming session

Leveraging Hidden-Space Representations Effectively in Bayesian Optimization for Experiment Design through Dimension-Aware Hyperpriors

Wednesday, April 8th, 2026 · 08:30 AM PT / 11:30 PM ET / 5:30 PM CET

Hidden-space features (HSFs) of molecules, which are derived from pre-trained graph neural networks, Transformer models and large language models, offer an appealing alternative to conventional encodings for Bayesian optimisation (BO) in chemical experiment design. This talk explores how mismatched Gaussian process hyperpriors, rather than the representations themselves, can limit the effectiveness of HSFs in BO, and introduces a dimension-aware adaptive prior that maximises their potential in chemical experiment design.

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.