Adam Foster
adamefoster.bsky.social
Adam Foster
@adamefoster.bsky.social
Sr Researcher at Microsoft Research AI for Science
Former Oxford Stats PhD in Bayesian Experimental Design
Reposted by Adam Foster
BioEmu now published in @science.org !!

What is BioEmu? Check out this video:
youtu.be/LStKhWcL0VE?...
July 10, 2025 at 6:57 PM
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)
June 26, 2025 at 8:58 AM
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)
June 26, 2025 at 8:58 AM
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)
June 26, 2025 at 8:58 AM
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)
June 26, 2025 at 8:58 AM
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)
June 26, 2025 at 8:58 AM
For a short ML focused introduction to this paper, I wrote this blog post ae-foster.github.io/posts/2025/0... (3/n)
A machine learning introduction to Orbformer
We have just released Orbformer, a foundation model of molecular wavefunctions! This is a project I have been working on over the last two-and-a-bit years as part of an amazing team. This blog post te...
ae-foster.github.io
June 26, 2025 at 8:58 AM
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)
June 26, 2025 at 8:58 AM
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)
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...
arxiv.org
June 26, 2025 at 8:58 AM
Reposted by Adam Foster
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.
Microsoft researchers introduce MatterGen, a model that can discover new materials tailored to specific needs—like efficient solar cells or CO2 recycling—advancing progress beyond trial-and-error experiments. www.microsoft.com/en-us/resear...
January 16, 2025 at 10:10 AM