Adam Foster

BioEmu now published in @science.org !!

What is BioEmu? Check out this video:
youtu.be/LStKhWcL0VE?...

Digging into the model we found intriguing behaviour, such as the unsupervised discovery by the model of ‘core’ electron orbitals for second row atoms.

This has been a fascinating project to be a part of! Check out the preprint for more details and results. (8/n)

We also saw very strong results confirming the experimental activation energy of a Diels-Alder reaction, and significantly outperforming earlier transferable QMC approaches (7/n)

We scaled this idea up and pushed it to work on strongly correlated systems. On a cost/error plot, we find that Orbformer is on or ahead of the Pareto frontier formed by traditional multireference methods, a first for deep QMC. (6/n)

To get cost down we make use of amortization: solving a single minimization problem with a more complex network that represents multiple wavefunctions simultaneously (5/n)

Describing strongly correlated quantum systems remains a major challenge in quantum chemistry. Deep QMC offer a potential solution, but at a huge computational cost. (4/n)

For a short ML focused introduction to this paper, I wrote this blog post ae-foster.github.io/posts/2025/0... (3/n)

Huge thanks to Zeno Schätzle, P Bernát Szabó, @lixuecheng-ai4chem.bsky.social @jonkhler.argmin.xyz @n-gao.bsky.social Jiawei Li, Gino Cassella @franknoe.bsky.social @jan.hermann.name (2/n)

An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking Reliable description of bond breaking remains a major challenge for quantum chemistry due to the multireferential character of the electronic structure in dissociating species. Multireferential method...

I am very happy to share Orbformer, a foundation model for wavefunctions using deep QMC that offers a route to tackle strongly correlated quantum states!
arxiv.org/abs/2506.19960 (1/n)

Excited to finally announce the publication of MatterGen on Nature. MatterGen represents a new paradigm of materials design with generative AI. We are releasing the code of MatterGen under MIT license. Look forward to seeing how the community will use the tool and build on top of it.