PhD Candidate at LIAC, EPFL @SchwallerGroup. GRILL Bot 2 team member, Amazon Alexa Prize 2nd Place. 🇬🇧 in 🇨🇭
Lausanne
Joined December 2022
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Daniel Armstrong retweeted
[some unfiltered personal thoughts]
On the state of play of the frontier intelligence labs when it comes to AI x Science:
I find extremely puzzling the fact that there is little to no attention to chemistry. at least not publicly.
I cannot comprehend how any organization that aims to “cure all diseases” or develop general technology to benefit society can be so myopic when it comes to the central science.
Daniel Armstrong retweeted
Synthesis is a major bottleneck in drug discovery. AI synthesis planning can help propose better routes and make generative molecular design tractable.
With our retroChimera model we have been pushing the boundaries of these models further - out in @Nature today. 1/2
Daniel Armstrong retweeted
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 (arxiv.org/abs/2503.08537).
Join us at the intersection of chemistry & AI. Up to 2 years. Based in Lausanne 🇨🇭
Apply: forms.fillout.com/t/nnxVE3Rc…
#ChemTwitter #MachineLearning #SynthesisPlanning #PostdocPosition
Daniel Armstrong retweeted
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
nature.com/articles/s43588-0…
🔓rdcu.be/exyUh
Daniel Armstrong retweeted
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: nature.com/articles/s41467-0…
@SchwallerGroup
Daniel Armstrong retweeted
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
Daniel Armstrong retweeted
ChemCrow is finally our in @NatMachIntell! 🥳🔥
nature.com/articles/s42256-0…
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
