Jackson Burns

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Jackson Burns

Jackson Burns

@WowThatBurns

@doecsgf Fellow in Chemical Engineering and Computation @MIT

Katılım Nisan 2021
281 Takip Edilen211 Takipçiler
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Jackson Burns
Jackson Burns@WowThatBurns·
Thrilled to announce my first publication, out in preprint now: AIMSim - An Accessible Cheminformatics Platform for Similarity Operations on Chemicals Datasets doi.org/10.26434/chemr… Now for a brief thread about AIMSim's features and, of course, some acknowledgements! (1/4)
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Corin Wagen
Corin Wagen@CorinWagen·
We've enjoyed our foray into cheminformatics & small-data ML-for-chemistry and hope to do more work in this area! Rowan subscribers can run our CheMeleon solubility model on Rowan (h/t @WowThatBurns) today. More details in our paper (on ChemRxiv soon): rowansci.com/publications/p…
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Corin Wagen
Corin Wagen@CorinWagen·
(3) Orb-v3 can output confidence scores, which is great. One of the big worries in scientific ML is "how can I tell if/when my model feeds me garbage," and incorporating metrics like this seems like a possible solution, although I'm not sure exactly how this would work for various use cases. (@WowThatBurns's recent solubility model also predicted uncertainty, which has been great for @RowanSci users)
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Rowan
Rowan@RowanSci·
@moose_the_puppy good q! Lucas Attia & @WowThatBurns (@MITChemE) are the scientific minds behind this model—it's been trained on small molecules and polymers. would not expect it to work out-of-the-box on proteins etc...
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Rowan
Rowan@RowanSci·
Running solubility predictions couldn't be easier! With Rowan's latest release, you can go from drawing a molecule to viewing predicted temperature- and solvent-dependent solubility in <2 minutes. (Video sped up 2x because we respect your time)
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Rowan
Rowan@RowanSci·
Today, we're excited to share a few exciting Rowan updates: (1) a new solubility prediction workflow, (2) the ability to sign into Rowan with Google, and (3) a chance for our users to get featured on our blog. (🧵)
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Jackson Burns
Jackson Burns@WowThatBurns·
alphaXiv has the potential to transform the review process for cheminformatics
alphaXiv@askalphaxiv

Happy 2025! Here's a look back at the the top 5 most discussed papers on alphaXiv in 2024: 1. The Llama 3 Herd of Models (w/@AIatMeta) 2. LoRA: Low-Rank Adaptation of Large Language Models (w/@edwardjhu) 3. KAN: Kolmogorov-Arnold Networks (w/@ZimingLiu11) 4. The Unbearable Slowness of Being (w/@jieyusz, @mameister4) 5. Generalizable, Fast, and Accurate DeepQSPR with fastprop (w/@WowThatBurns) See more for some highlights from discussions in 2024👇 1/N

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alphaXiv
alphaXiv@askalphaxiv·
A great example of open peer review in action! In March, Jackson (@WowThatBurns) invited the community to provide feedback on his first version of fastprop for molecular property prediction. Over the last few months, Jackson integrated feedback from @wpwalters and Raymond Gasper, releasing an updated paper featuring new baselines, statistical comparisons, and improved readability: alphaxiv.org/abs/2404.02058…. Congrats Jackson!
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Jackson Burns
Jackson Burns@WowThatBurns·
Check out my latest work - we generated a new dataset and then used it to teach a computer how to smell!
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Jackson Burns
Jackson Burns@WowThatBurns·
𝚊𝚜𝚝𝚊𝚛𝚝𝚎𝚜 is now at 10 ☆s on GitHub - check it out today to improve 𝘺𝘰𝘶𝘳 machine learning workflow (github.com/JacksonBurns/a…) and read our short companion paper to learn about extrapolation and data leakage (github.com/JacksonBurns/a…)!
Jackson Burns@WowThatBurns

Machine Learning users of twitter - is you are looking for one-shot training, testing, and validation splitting for both extrapolation and interpolation check out astartes (github.com/JacksonBurns/a…) now in official releases! #MachineLearning #cheminformatics #opensource

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Jackson Burns
Jackson Burns@WowThatBurns·
Not sure what this has to do with globeboxes, but if MBRAUN is selling it I'm sure it's good. #NFchemisTry
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Jackson Burns
Jackson Burns@WowThatBurns·
Excited to share that we have now released AIMSim v2.0! This major release drastically simplifies the package requirements and allows easy installation of AIMSim into existing workflows. github.com/VlachosGroup/A… The best part? More improvements right around the corner 👀 #compchem
Jackson Burns@WowThatBurns

Thrilled to announce my first publication, out in preprint now: AIMSim - An Accessible Cheminformatics Platform for Similarity Operations on Chemicals Datasets doi.org/10.26434/chemr… Now for a brief thread about AIMSim's features and, of course, some acknowledgements! (1/4)

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@RowanSci @moose_the_puppy @MITChemE @wpwalters @DerekvTilborg @hlnbrnkmnn @emanuelecriscu9 @Rza_ozcelik