Adam Foster

Senior Researcher at Microsoft Research AI for Science.
Previously Oxford PhD in machine learning

[Adam Foster @AdamEFoster]

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! https://t.co/Rkx7XmbyJB

[Frank Noe @FrankNoeBerlin]

Out after a long time: Ab initio simulation of excited-state potential energy surfaces with transferable deep quantum Monte Carlo, with Zeno Schätzle, @PBerntSzab1 , Alice Cuzzocrea, @MatejMezera

https://t.co/B4SjbwNqSq

[Adam Foster @AdamEFoster]

BioEmu2 is here: an all-atom biomolecular structure module with MD emulation and time conditional sampling. Has been terrific to be on the team for this journey

[Frank Noe @FrankNoeBerlin]

Public preview of BioEmu2! @MSFTResearch AI for Science’s new foundation model for biomolecular structure, dynamics and function. Open weights, MIT license.
https://t.co/wsqcLPh8Sk

Movie: BioEmu2-simulated binding of intrinsically disordered peptide PUMA to MCL-1 receptor. 🧵⬇️

[Frank Noe @FrankNoeBerlin]

Last call - open til Oct 30!

Are you excited about #MachineLearning and developing new architectures for Molecular Biology? Joint us for the next chapter of BioEmu at @MSFTResearch AI for Science - Berlin DE or Cambridge UK.

https://t.co/M4cNZrVo49

[Frank Noe @FrankNoeBerlin]

Want to join our BioEmu team in @MSFTResearch AI for Science as an Intern? Berlin DE or Cambridge UK are available. Preference for candidates at the end of their PhDs, but open for everything:

https://t.co/4TBt0mvSOx

[Tom Rainforth @tom_rainforth]

I have an opening for a 2-year postdoc in probabilistic machine learning and/or experimental design. The application deadline is the 3rd of September. See here for details and how to apply: https://t.co/ht9n9cEviw

[Adam Foster @AdamEFoster]

I feel fortunate to have been able to contribute to the effort

[Adam Foster @AdamEFoster]

It's a great achievement for the team and for @FrankNoeBerlin who was at the helm throughout!

[Frank Noe @FrankNoeBerlin]

BioEmu now published in @ScienceMagazine !!

What is BioEmu? Check out this video:
https://t.co/PAj96iKvR7

[Adam Foster @AdamEFoster]

@FrankNoeBerlin 👀

[Freddie Bickford Smith @fbickfordsmith]

There’s a lot of confusion around uncertainty in machine learning.

We argue the "aleatoric vs epistemic" view has contributed to this and present a rigorous alternative.

#ICML2025 with @janundnik @eleanortrollope @markvanderwilk @adamefoster @tom_rainforth

1/5

[Adam Foster @AdamEFoster]

Huge thanks to Zeno Schätzle, @PBerntSzab1,
@SherryLixueC, @jonkhler, @n_gao96 , Gino Cassella, Jiawei Li, @FrankNoeBerlin and Jan Hermann
(2/n)

[Adam Foster @AdamEFoster]

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! https://t.co/Rkx7XmbyJB

[Adam Foster @AdamEFoster]

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)

[Adam Foster @AdamEFoster]

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)

[Adam Foster @AdamEFoster]

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)

[Adam Foster @AdamEFoster]

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)

[Adam Foster @AdamEFoster]

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)

[Adam Foster @AdamEFoster]

For a short ML-focused introduction to this paper, I wrote a short blog post https://t.co/OU1G2olBgy (3/n)

[Freddie Bickford Smith @fbickfordsmith]

The aleatoric-epistemic view on uncertainty doesn't serve ML researchers' needs and should be replaced.

Come to the talk and poster tomorrow (Sat 14 Dec) at the #NeurIPS2024 workshop on Bayesian decisions (https://t.co/WMnk8osHNk).

https://t.co/FuYUJE22D4

[Adam Foster @AdamEFoster]

@j_foerst This rings true. Perhaps because AI research is split over many departments? I knew what happened on the first floor of the stats department, but beyond that I would usually find out outside Oxford. People who moved between departments knew more though

[Adam Foster @AdamEFoster]

BIG opportunities to join @MSFTResearch AI for science: one senior researcher and one RSDE position, both focused on applications in molecular biology with the awesome @FrankNoeBerlin. Cambridge, UK or Berlin, DE.