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Gabe Gomes

@gabegomes.bsky.social

2.9K followers 640 following 24 posts

autonomous science & digital molecular designer | assistant professor @cmu with @gpggrp.bsky.social | https://gpggrp.com | https://aithera.ai | h(e/im), views my own

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Reposted by Gabe Gomes

CMU Mellon College of Science @cmuscience.bsky.social · 2d

CMU 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...

Will AI ever win its own Nobel? Some predict a prize-worthy science discovery soon

Other researchers question whether autonomous AI scientists are possible or even desirable.

Gabe Gomes @gabegomes.bsky.social · 7d

honestly, excellent summary!

Reposted by Gabe Gomes

Narayan Lab @ UMich @narayanlab.bsky.social · 8d

CATNIP 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 Gomes

Nature Computational Science @natcomputsci.nature.com · 15d

A 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)

Rethinking chemical research in the age of large language models - Nature Computational Science

This Perspective highlights the potential integrations of large language models (LLMs) in chemical research and provides guidance on the effective use of LLMs as research partners, noting the ethical and performance-based challenges that must be addressed moving forward.

Gabe Gomes @gabegomes.bsky.social · 21d

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.

Gabe Gomes @gabegomes.bsky.social · Sep 6

preprint: arxiv.org/abs/2509.00103 [5/5]

Pre-trained knowledge elevates large language models beyond traditional chemical reaction optimizers

Modern optimization in experimental chemistry employs algorithmic search through black-box parameter spaces. Here we demonstrate that pre-trained knowledge in large language models (LLMs) fundamentall...

Gabe Gomes @gabegomes.bsky.social · Sep 6

access Iron Mind at gomes.andrew.cmu.edu/iron-mind/.

excellent work led CMU Ph.D. students Robert MacKnight (ChemE) with Jose Regio (Chemistry), in collaboration with our colleagues Jeffrey Ethier and Luke Baldwin from AFRL. [4/5]

Home - Iron Mind | Iron Mind

gomes.andrew.cmu.edu

Gabe Gomes @gabegomes.bsky.social · Sep 6

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]

Gabe Gomes @gabegomes.bsky.social · Sep 6

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]

Gabe Gomes @gabegomes.bsky.social · Sep 6

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]

Reposted by Gabe Gomes

CMU Mellon College of Science @cmuscience.bsky.social · Jul 22

Gabe 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...

Team Provides a Roadmap for Large Language Models in Chemical Research - Mellon College of Science - Carnegie Mellon University

In Nature Computational Science, Gomes and his coauthors offer a roadmap toward more strategic implementations of LLMs.

Reposted by Gabe Gomes

Nature Computational Science @natcomputsci.nature.com · Jun 24

A 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

Rethinking chemical research in the age of large language models - Nature Computational Science

This Perspective highlights the potential integrations of large language models (LLMs) in chemical research and provides guidance on the effective use of LLMs as research partners, noting the ethical ...

Gabe Gomes @gabegomes.bsky.social · Jun 19

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 Gomes

Chemistry @ Carnegie Mellon University @cmuchemistry.bsky.social · Jun 17

In 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...

Enhancing Molecular Machine Learning with Quantum-Chemical Insight - Mellon College of Science - Carnegie Mellon University

In Nature Machine Intelligence, Gabe Gomes, Daniil Boiko and collaborators propose a new type of molecular ML representation.

Reposted by Gabe Gomes

Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · Apr 18

It 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

Gabe Gomes @gabegomes.bsky.social · Mar 31

and the short film they made is also a beautiful piece of art on its own: youtu.be/4cjJ-b-W_7A?...

Deafheaven - Winona (Short Film)

YouTube video by Deafheaven

Gabe Gomes @gabegomes.bsky.social · Mar 31

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?...

Deafheaven - Incidental II (feat. Jae Matthews) (Official Audio)

YouTube video by Deafheaven

Reposted by Gabe Gomes

Allie Paton @aepaton.bsky.social · Mar 28

Excited 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...

Chemists create matchmaking app for biocatalysis

Machine learning model Catnip helps chemists find biocatalysts to try in synthesis

Reposted by Gabe Gomes

Bri Barbu @bribarbu.bsky.social · Mar 28

@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...

Chemists create matchmaking app for biocatalysis

Machine learning model Catnip helps chemists find biocatalysts to try in synthesis

Reposted by Gabe Gomes

U-M Life Sciences Institute @umlifesciences.bsky.social · Mar 28

A 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...

Chemists create matchmaking app for biocatalysis

Machine learning model Catnip helps chemists find biocatalysts to try in synthesis

Reposted by Gabe Gomes

NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · Mar 25

Don'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 Gomes

The Gomes Group at Carnegie Mellon University @gpggrp.bsky.social · Mar 25

day 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 Gomes

Alán Aspuru-Guzik @aspuru.bsky.social · Mar 25

Check 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 Matter Lab @thematterlab.bsky.social · Mar 24

⚛️🖥️Excited to share our work on simulating Hamiltonian evolution on quantum computers. Led by our group member Mohsen Bagherimehrab, we introduce Corrected Product Formulas (CPFs), which significantly improve the performance of standard product formulas. [1/4]

Gabe Gomes @gabegomes.bsky.social · Mar 24

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!

Gabe Gomes @gabegomes.bsky.social · Mar 23

hello San Diego!