Daniel Armstrong

PhD Candidate at LIAC, EPFL @SchwallerGroup.
GRILL Bot 2 team member, Amazon Alexa Prize 2nd Place.
🇬🇧 in 🇨🇭

[Philippe Schwaller (he/him) @pschwllr]

Exciting postdoc opportunity in the @SchwallerGroup at EPFL!

We're hiring a postdoc to advance ML-driven synthesis planning after Zlatko Joncev’s successful exit to co-found B-12 (YC '25) 🚀

Work on:
- LLMs for strategic synthesis planning
- Chemical reasoning at scale
- Building the next-gen framework for retrosynthesis

Our recent preprint shows that LLMs can guide synthesis planning with natural-language strategies — combining AI reasoning with traditional chemical tools (https://t.co/RYVkt5NRYA).

Join us at the intersection of chemistry & AI. Up to 2 years. Based in Lausanne 🇨🇭

Apply: https://t.co/c3Uh1wcRjt

#ChemTwitter #MachineLearning #SynthesisPlanning #PostdocPosition

[Nature Computational Science @NatComputSci]

Out now! @pschwllr, @SchwallerGroup, @loic_roch, @VictorSabanza and colleagues provide guidelines and recommendations for when to use multi-fidelity Bayesian optimization over their single-fidelity counterparts
https://t.co/vFsEPABa0Q
🔓https://t.co/mdALeF6amU

[Daniel Armstrong @d_armstr]

Happy to present a poster of my work on starting material constrained synthesis planning, Tango*, in the AI4Materials workshop at #ICLR2025 in 🇸🇬 Thanks to collaborators @JeffGuo__ and @ZJoncev and my PI
@pschwllr!

[Daniel Armstrong @d_armstr]

1/ Starting material constrained synthesis planning is now possible using a general retrosynthesis algorithm *without* training a dedicated value network!

Check-out our new paper, TangoStar.
Preprint : https://t.co/hVG1r3f6fa

[Junwu Chen @JunwuChen25]

AdsMT is finally out in @NatureComms 🥳

It is designed for rapid prediction of global minimum adsorption energy (GMAE) from surface graphs and adsorbate descriptors.

Thanks to @XuHuang461675 , @pschwllr and @NCCR_Catalysis!

Paper & code: https://t.co/eVW0W8TDtS
@SchwallerGroup

[Daniel Armstrong @d_armstr]

Thanks to the co-authors and the Swiss National Science Foundation for supporting this work.

[Daniel Armstrong @d_armstr]

New LIAC ( @SchwallerGroup ) pre-print out! Here we show that language models understand synthetic strategy, reaction mechanism and chemical structure.

Many thanks to my co-authors @drecmb, @TheoNeukomm and @ZJoncev along-with our PI @pschwllr.

Paper:
https://t.co/A4nP42tZvv

[Andrés M Bran @drecmb]

LLMs are pretty bad at writing molecules, but quite good at analyzing mols and reactions!
In our new work we use LLMs+search in chemical tasks, unlocking steerable synth. planning and mechanism prediction 🌟

1/
@TheoNeukomm @d_armstr @ZJoncev @pschwllr
https://t.co/O894IlZUOy

[Daniel Armstrong @d_armstr]

Reaction feasibility is a huge issue in retrosynthesis tools; models often propose reactions which are incompatible with different regions in the molecule. Here the LLM correctly tags the highlighted alcohol group as incompatible with the bromide and suggests MOM/TBS protection.

[Daniel Armstrong @d_armstr]

5/ Thanks to my PI @pschwllr (@SchwallerGroup), my collaborators @JeffGuo__ and @ZJoncev, and the Swiss National Science Foundation (@snsf_ch) for funding this work.

[Daniel Armstrong @d_armstr]

1/ Starting material constrained synthesis planning is now possible using a general retrosynthesis algorithm *without* training a dedicated value network!

Check-out our new paper, TangoStar.
Preprint : https://t.co/hVG1r3f6fa

[Daniel Armstrong @d_armstr]

4/ We thank developed this work using code and models provided by the Coley Group (@cwcoley) in their recent work, DESP.
Code : https://t.co/A8dCjqYwp6
Paper : https://t.co/qVYPq7VWLy

[LIAC at EPFL @SchwallerGroup]

Another great #Ellis workshop on ML for Molecular Discovery. Thanks to @gklambauer, @fra_grisoni, and the whole organizing team!

Proud of our team's contributions - 3 posters (@d_armstr, @kelmannson, @ZJoncev) and an excellent talk by @SarinaKopf! Very well done!
#compchem

[Andrés M Bran @drecmb]

ChemCrow is finally our in @NatMachIntell! 🥳🔥

https://t.co/WN7u5t6sww

It took us more than a year since the preprint, but we made it

With @SamCox822 @andrewwhite01 @CarloBalda97 @OSchilter @CarloBalda97 @andrewwhite01 @pschwllr.

@EPFL_en @NCCR_Catalysis @FutureHouseSF