📰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

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...

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)

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...

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

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...

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?...

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...

@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...

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...

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 @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

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

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

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

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.

Chemistry 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

Excited 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...

Preprint! "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

@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

Here is a tentative Supramolecular Chemistry starter kit. Please let me know if you wish to be added ! #ChemSky go.bsky.app/RjRgi6n

now, this is a thread that brings joy! incredibly useful tips here, thanks Emma!

C&EN’s Year in Chemistry: Here are some of the coolest, most fascinating, and thought-provoking findings of the year. cen.acs.org/magazine/102... #chemsky🧪 #scinews

I'm presenting a new paper "Exploring Discrete Flow Matching for 3D De Novo Molecule Generation" at @workshopmlsb.bsky.social this week! More info in this thread but reach out if want to chat at NeurIPS about generative models or molecular design. arxiv.org/abs/2411.16644

hello world

Synthetic chemists! If you haven’t discovered chemdle yet, you are missing out big time! Synthesis meets wordle! www.chemdle.com

Follow leading researchers, practitioners, and thought leaders exploring the intersection of #AI, machine learning, data science, and scientific research. 🦋 ➕We are just getting started, please send me others who should be added go.bsky.app/JeFdryY #ML

With their AI copilot for science, Gabe Gomes @gabegomes.bsky.social and his group members, Daniil Boiko, and Robert MacKnight are opening the "black box" of experimentation. www.cmu.edu/mcs/news-eve...