We’re excited to welcome a new member to the Matter Lab: El AgenteQ
Specialty: Quantum Chemistry
Operating mode: 24/7. No coffee. No ego. Just results and electrons.
Contributions: arxiv.org/abs/2505.02484
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Congratulations to Dr. @gkwt.bsky.social for a successful thesis defense 🎉🎉🎉
List of Stand Up for Science events—official events in red, solidarity events in blue.
SO MANY STAND UP FOR SCIENCE EVENTS TO CHOOSE FROM—153 and COUNTING!
To get more information on our local events and to register your own, head to www.standupforscience2025.org/local-event-information/ ☀️⬇️🌎
As some of us go out to Stand Up for Science today, we should be aware and cognizant of folks who cannot make it today, either due to concerns about immigration status or due to accessibility reasons. If we can make it then we are doing it for them too. they are with us in their hearts.
Super super excited to share our work SuperDiff 🦹♀️ for superimposing pretrained diffusion models at inference time 💪
Check out the 🧵 to see how we superimposed proteins as well as images, all thanks to a fast new density estimator. Curious to see what 🍩 & 🗺️ would produce?
Circular dichroism (CD) spectra task, sensitive to stereochemistry, show stereo models outperform non-stereo.
While including stereochemistry aids in some tasks, the added tokens and complexity expands the chemical space. For tasks that are not as stereoselective, this can hinder exploration.
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For rediscovering stereoisomers, and docking ligands, the stereo aware models can outperform non-stereo aware models.
For larger protein pockets, big strucutral changes matter more than stereochemical changes; in these cases, stereo/non-stereo models are comparable.
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Prior works do not consider stereochemistry of generation tasks; so we do just that!
We look at how string-based generative methods, like genetic algorithms and REINVENT, perform on these tasks when given stereo-awareness through chiral and isomeric string tokens.
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Check out our work on stereochemistry-aware molecular generative models! We add stereochemistry to benchmark oracles: rediscovery, docking, CD spectra (new!) & compare stereo/non-stereo models. More 👇
w/ Edwin Yu, Naruki Yoshikawa, @valencekjell.com @aspuru.bsky.social
➡️ doi.org/10.26434/che...
