📰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

NSF Center for Computer Assisted Synthesis Creates Opportunities for Discovery

Carnegie Mellon chemistry professors, Olexandr Isayev and Gabriel Gomes, are making breakthroughs as part of the NSF Center for Computer Assisted Synthesis.

cmu.edu

Meet 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

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.

nature.com

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

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.

nature.com

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]

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.

cmu.edu

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 ...

nature.com

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.

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.

cmu.edu

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

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

youtu.be

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

cen.acs.org

@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

cen.acs.org

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

cen.acs.org

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

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.

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 · last yr.

⚛️🖥️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]

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!

People 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

Despite 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

The 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).

AIMNet2-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

Olexandr Isayev 🇺🇦 🇺🇸@olexandr.bsky.social · last yr.

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

Image 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

From biodiversity research to industrial application: our new work unlocks the potential of Brazilian natural resources, providing opportunities to convert agro-industrial residues into valuable bioproducts. #chembio #cnpem

Nature@nature.com · last yr.

Nature research paper: A metagenomic ‘dark matter’ enzyme catalyses oxidative cellulose conversion https://go.nature.com/4jODjvX

Happy 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

Acceleration Consortium@accelerationc.bsky.social · last yr.

Thanks to #BNNBloomberg for having AC director @aspuru.bsky.social on to chat about his latest research w/Insilico Medicine + #UofT researchers that uses AI + quantum computing to speed up the discovery of anti-cancer drugs. Watch now 📺 www.bnnbloomberg.ca/video/shows/...

lil thread replying to @dereklowe.bsky.social's latest post on OpenAI's Deep research.

Gabe Gomes@gabegomes.bsky.social · last yr.

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]