Gabe Gomes
autonomous science & digital molecular designer | assistant professor @cmu with @gpggrp.bsky.social | https://gpggrp.com | https://aithera.ai | h(e/im), views my own
- Reposted by Gabe Gomes📰C-CAS in the News 📰 This article highlights the work of C-CAS PIs @olexandr.bsky.social and @gabegomes.bsky.social as well as trainees Robert MacKnight, Nick Gao, and Liliana Gallegos. www.cmu.edu/mcs/news-eve... #chemistry #computerscience #nsf #chemsky
- Reposted by Gabe GomesMeet Jose Regio, a PhD student in the lab of @gabegomes.bsky.social at @cmuchemistry.bsky.social. Have a question for Jose? Let us know in the replies. #nsf #chemistry #ccas #meetascientist #computerscience #science #phd #stem #chemsky 1m
- Reposted by Gabe GomesCMU researchers are pushing the boundaries of AI in science. Gabe Gomes and his team developed Coscientist, an AI system that plans and executes chemical reactions — accelerating discoveries that once took years to complete. His work was featured in Nature. www.nature.com/articles/d41...
- Reposted by Gabe GomesCATNIP for the win! Read our newest work with the Gomes group- doi.org/10.1038/s415... @gabegomes.bsky.social @alisonnarayan.bsky.social @aepaton.bsky.social
- Reposted by Gabe GomesA Perspective from @gabegomes.bsky.social and colleagues covers the opportunities for LLMs to advance chemical research and the challenges that must be overcome to effectively use LLMs as scientific partners. #chemsky ➡️ nature.com/articles/s43... 🔓 rdcu.be/etcqs 🧵(8/13)
- not a gotcha/rhetorical question: where/what sector do you think the most interesting science is being done today, broadly speaking? i’m trying to understand something.
- new preprint, tl;dr: • LLMs match or exceed SOTA strategies on chemical reaction optimizations. • we built the Iron Mind platform and we hope that it can serve as a new benchmark for both reaction optimizers and foundation models. a thread [1/5]
- our new preprint "Pre-trained knowledge elevates large language models beyond traditional chemical reaction optimizers" demonstrates that LLMs consistently match or exceed state-of-the-art BO across diverse chemical reaction datasets. [2/5]
- Iron Mind was developed to facilitate community engagement and set new benchmarks for optimization strategies and foundation models. it enables direct comparison of human, algorithmic, and LLM optimization campaigns on public leaderboards. [3/5]
-
View full threadpreprint: arxiv.org/abs/2509.00103 [5/5]
- Reposted by Gabe GomesGabe Gomes is rethinking how AI supports chemistry, taking the technology from providing passive answers to being an active lab partner that can help plan, test and accelerate discovery. www.cmu.edu/mcs/news-eve...
- Reposted by Gabe GomesA Perspective from @gabegomes.bsky.social and colleagues covers the opportunities for LLMs to advance chemical research and the challenges that must be overcome to effectively use LLMs as scientific partners. www.nature.com/articles/s43... 🔓https://rdcu.be/etcqs
- i made chatGPT (o3-pro + deep research) work for 63m on a task. i’ve never had it take any longer than 30 min on anything before this one. nice.
- Reposted by Gabe GomesIn Nature Machine Intelligence, Faculty member Gabe Gomes @gabegomes.bsky.social , PhD student Daniil Boiko, and their collaborators propose a new type of molecular ML representation that includes quantum-chemical interaction www.cmu.edu/mcs/news-eve...
- Reposted by Gabe GomesIt was a great pleasure to host @groupquintana.bsky.social for @cmuscience.bsky.social seminar! RamO(N) was talking about linear sling methods in molecular similarity and fast clustering! #chemsky #compchem Selfie with @gabegomes.bsky.social
- stuff is all weird, but at least Deafheaven delivered a masterpiece with their latest album “Lonely People With Power”. definitely not everyone’s cup of tea (tw: heavy metal, harsh vocals), but it’s beautiful: youtu.be/XN7o7l5eehk?...
- and the short film they made is also a beautiful piece of art on its own: youtu.be/4cjJ-b-W_7A?...
- Reposted by Gabe GomesExcited to share this article from @cenmag.bsky.social! Such a nice highlight of the work we've been doing between @narayanlab.bsky.social and @gabegomes.bsky.social cen.acs.org/acs-news/acs...
- Reposted by Gabe Gomes@narayanlab.bsky.social and @gabegomes.bsky.social designed Catnip--so named because it's "for the biocats"--to make it easier for newbs to use enzymatic reactions in organic synthesis. I had the privilege of hearing them talk about it at #ACSSpring2025 earlier this week! cen.acs.org/acs-news/acs...
- Reposted by Gabe GomesA team led by the @narayanlab.bsky.social and @gabegomes.bsky.social has developed an app to determine which biocatalysts are likely to work for a given molecule, making it easier for chemists to incorporate biocatalysts into organic synthesis. @alisonnarayan.bsky.social cen.acs.org/acs-news/acs...
- Reposted by Gabe GomesDon't miss @gabegomes.bsky.social at ACS today at 4:30 PM PT! More info about his talk here: acs.digitellinc.com/live/34/sess... #chemsky #NSF #CCAS #chemistry #ACS
- Reposted by Gabe Gomesday 2 at the ACS Spring 2025: Daniil talks CATNIP (3:20 PM, Hall F Room 1). Robert (COMP Poster Session, 7 PM) will cover 'the Iron Mind project' and @gabegomes.bsky.social (4:30 PM, Room 25A) will give a glimpse of our efforts towards autonomous catalyst optimization with LLMs.
- Reposted by Gabe GomesCheck out our work on corrected product formulas (CPF) to lower the cost of #hamiltonian #simulation #quantumalgorithms @uoftcompsci.bsky.social @cqiqc-uoft.bsky.social @vectorinstitute.ai @chemuoft.bsky.social
- the @gpggrp.bsky.social is at the ACS Spring 2025! come check out the works of Daniil Boiko and Rob MacKnight at the "ML + AI in Organic Chemistry" Symposium (Hall B-1, Room 4) today! extreme scaling of experimental chemical reactions via MS and an OS for autonomous comp chem!
- hello San Diego!
- Reposted by Gabe GomesPeople are rushing to apply AI to discover materials for applications in health, energy, aerospace and more. Are we the cool kids now? - Lila => $200M - OpenAI VP => AI+materials company - Cusp => $30M - RadicalAI automating materials discovery - FutureHouse scientific agents
- Reposted by Gabe GomesDespite being trained primarily on monophosphine ligands in Pd(0)/Pd(II) cycles, it demonstrates good transferability to diverse palladium complexes, including bidentate phosphines and dinuclear Pd(I) complexes. The speed of AIMNet2-Pd makes computational high-throughput catalyst screening feasible
- Reposted by Gabe GomesThe model can characterize entire catalytic cycles including geometry optimization, transition state searches, and energy calculations for each step of a catalytic process (oxidative addition, transmetalation, and reductive elimination etc).
- Reposted by Gabe GomesAIMNet2-Pd enables rapid computational studies of Pd-catalyzed cross-coupling reactions by replacing computationally expensive QM calculations with a neural network while maintaining high accuracy (within 1-2 kcal mol⁻¹ and ~0.1 Å compared to reference quantum mechanics calculations).
- such a joy to collaborate with so many amazing colleagues under @nsf-ccas.bsky.social! ultrafast and accurate NNPs with Pd to tackle some of the most relevant transformations in all of the chemical enterprise! @cmuscience.bsky.social @cmuengineering.bsky.social @gpggrp.bsky.social
- Our latest ChemRxiv preprint, "Transferable #MachineLearning Interatomic Potential for Pd-Catalyzed Cross-Coupling Reactions" Collaboration with @nsf-ccas.bsky.social @gabegomes.bsky.social @bobbypaton.bsky.social chemrxiv.org/engage/chemr... #compchem #chemsky
- Reposted by Gabe GomesImage duplication has been a powerful signal for detecting scientific fraud, but is irrelevant in many fields. I've been working a bit on finding new signals like it that work across fields. I've found one using LLMs that can predict retractions, weakly, for $1 per paper. 1/4
- Reposted by Gabe Gomes
- Reposted by Gabe GomesHappy to appear in #BNNBloomberg TV talking about our recent research paper in @naturebiotech.bsky.social about #ai and #quantum for KRAS binder discovery. With @akshatai.bsky.social @elonverse.bsky.social Igor Staglar @cgorgulla.bsky.social @ghazivakili.bsky.social and others #chemsky
- lil thread replying to @dereklowe.bsky.social's latest post on OpenAI's Deep research.
- Derek: huge fan of yours here and i am always in favor of calling out issues with all new technologies arising. for this one, i think you missed the mark a bit. here's my own Deep research chat on the topic that you showed in your post: chatgpt.com/share/67a4f9... [1/7]
- Deep Research from OpenAI is really that good. i was thoroughly impressed by o3-mini (even more so than o1 pro mode), but Deep Research is something else. getting really exciting ideas for new reactions and catalysts. no need for hype.
- Reposted by Gabe GomesChemistry Seminar Kaitlin McCardle Nature Computational Science Nature Computational Science: A dedicated home for computational science Host: Gabriel Gomes @gabegomes.bsky.social Friday, January 31st, 2025 12:30 p.m. Mellon Institute Conference Room 348
- Reposted by Gabe GomesExcited to have #selfdrivinglaboratories listed as one of the seven technologies to watch in 2025 by @nature.com Thanks to the #matterlab, the @accelerationc.bsky.social and of course all the global community on SDLs! @uoft.bsky.social @vectorinst.bsky.social l www.nature.com/articles/d41...
- Reposted by Gabe GomesPreprint! "Inverse Design of Complex Nanoparticle Heterostructures via Deep Learning on Heterogeneous Graphs" is now on ChemRxiv. In this work, we consider the problem of applying deep learning to heterogeneous nanostructures. (1/10) #ChemSky 🧪 #CompChem #physics #optics #nanoscience
- Reposted by Gabe Gomes@samblau.bsky.social, Brett Savoie (Notre Dame), and I are organizing a symposium for @amerchemsociety.bsky.social Fall 2025 called "Chemical Reaction Networks, Retrosynthesis, and Reaction Prediction" under @acscomp.bsky.social. #reactionnetwork #CRN #retrosynthesis 🧪 ⚗️ #CompChem
- Reposted by Gabe GomesHere is a tentative Supramolecular Chemistry starter kit. Please let me know if you wish to be added ! #ChemSky go.bsky.app/RjRgi6nat://did:plc:tufa375xqdqyfx4cjzoglzuu/app.bsky.graph.starterpack/3lf3n2khspt2y
- now, this is a thread that brings joy! incredibly useful tips here, thanks Emma!
- Happy New Year! 🎉 If your 2025 resolution is to finally get your lab life together (read: #NewPIs), you’re not alone. A few people have requested I share how we use automation to survive: 1️⃣ Recruitment & Scheduling 👩🔬 2️⃣ Finance & Ordering 💸 3️⃣ Alerts & Emergencies 🚨 So here goes!—A 🧵... 1/n...
