Daniel Armstrong

@d_armstr

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

Lausanne Joined December 2022

134 Following 64 Followers 17 Posts

Latest posts 3

Daniel Armstrong @d_armstr Apr 27, 2025

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 Dec 9, 2024

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 : arxiv.org/abs/2412.03424

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Daniel Armstrong @d_armstr Mar 12, 2025

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:
arxiv.org/abs/2503.08537

Andres M Bran Verified account @drecmb Mar 12, 2025

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
arxiv.org/abs/2503.08537

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Daniel Armstrong @d_armstr Dec 9, 2024

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 : arxiv.org/abs/2412.03424