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Gary Tom

@gkwt.bsky.social

AI for chemistry and materials at University of Toronto + Vector Institute with @aspuru.bsky.social | prev. SandboxAQ | MSc and BSc in physics 🇨🇦🇭🇰

Posts Replies Media

Reposted by Gary Tom

The Matter Lab @thematterlab.bsky.social · 12/05/2025

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 [1/6]

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Reposted by Gary Tom

The Matter Lab @thematterlab.bsky.social · 10/04/2025

Congratulations to Dr. @gkwt.bsky.social for a successful thesis defense 🎉🎉🎉

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Reposted by Gary Tom

Stand Up for Science! @standupforscience.net · 06/03/2025

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/ ☀️⬇️🌎

List of Stand Up for Science events—official events in red, solidarity events in blue.

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Reposted by Gary Tom

Dr. Fiona @fionachembot.bsky.social · 07/03/2025

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.

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Reposted by Gary Tom

Marta Skreta @martaowesyou.bsky.social · 28/12/2024

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?

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Gary Tom @gkwt.bsky.social · 17/12/2024

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. 3/3

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Gary Tom @gkwt.bsky.social · 17/12/2024

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. 2/3

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Gary Tom @gkwt.bsky.social · 17/12/2024

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. 1/3

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Gary Tom @gkwt.bsky.social · 17/12/2024

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...

chemrxiv.org

Stereochemistry-aware string-based molecular generation

This study investigates the impact of incorporating stereochemical information, a crucial aspect of computational drug discovery and materials design, in molecular generative modelling. We present a c...

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