AIME team fika in our cozy lunch room.
AIME at MSc thesis project fair.
AIME at Burger Thursdays.
π¨ We are currently recruiting 2 PhD students to join our team at Chalmers, which you can learn more about on our team website: ailab.bio/join-us
Details in thread below! (1/5)
Work done with VΓctor Sabanza, Zlatko JoncΔv, Jeremy Luterbacher, @pschwllr.bsky.social
Thank you to NSERC and NCCR Catalysis for the support!
(4/4)
In the pre-print, check out how π¨π¦π―π¦π³π’π΅πͺπ·π¦ design can loosely mimic virtual screening of ultra-large make-on-demand libraries - docking only 15,000 molecules identified promising candidates in a 142 billion space (amounting to 0.00001%)!
(3/4)
Reaction constraints can be βmix-and-matchedβ - all molecules have a synthesis route and allowing to:
1. Enforce the presence of π΄π±π¦π€πͺπ§πͺπ€ reactions
2. Enforce π°π―ππΊ specific reactions are used
3. Avoid specific reactions
4. Minimize synthesis route length
(2/4)
Generate property-optimized small molecules with π΄π΅π¦π¦π³π’π£ππ¦ π’π―π₯ π¨π³π’π―πΆππ’π³ synthesizability control - allowing complete user-flexibility to impose various reaction constraints!
Pre-print: arxiv.org/abs/2505.08774
Code: github.com/schwallergro...
(1/4)
My colleague Michaela Wenzel at Chalmers is recruiting 2 PhD students in AI-assisted antibiotic discovery. Very interesting projects with a great supervisor! You can learn more about the positions (and apply by May 5th) here: www.chalmers.se/en/about-cha...
11.04.2025 06:59 β π 3 π 2 π¬ 0 π 0
Industry PhD opportunity: together with AstraZeneca, weβre recruiting an industial PhD student in data-driven life sciences to join us here in Gothenburg, SE! Deadline to apply April 24. More info in ad: www.scilifelab.se/career/indus...
07.04.2025 06:39 β π 8 π 6 π¬ 0 π 0
(2) Synthesizability heuristics can be a noisy proxy for synthesizability but have out-of-distribution limitations
(3) This approach *generalizes* across molecule classes (drug and materials design)
Thanks to my PI @pschwllr.bsky.social!
(2/2)
Check out our paper published in @chemicalscience.rsc.org - pubs.rsc.org/en/content/a...
(1) *General-purpose* generative model + retrosynthesis model = design molecules with optimized properties with an *explicit* predicted synthesis pathway
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