Adrian Roitberg
@adrianroitberg.bsky.social
Tries to pass as a computational chemist. Bostero fanatic. He/Him. Comments are my own and do not reflect my institution.
Reposted by Adrian Roitberg
I can’t believe this monumental paper has finally been published! Congrats to all the very many brilliant researchers involved, including @molecularxtal.bsky.social and @jrkermode.co.uk 😃 What an exciting step in computational chemistry this represents!
pubs.aip.org/aip/jcp/arti...
pubs.aip.org/aip/jcp/arti...
A foundation model for atomistic materials chemistry
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the worl
pubs.aip.org
November 14, 2025 at 9:31 AM
I can’t believe this monumental paper has finally been published! Congrats to all the very many brilliant researchers involved, including @molecularxtal.bsky.social and @jrkermode.co.uk 😃 What an exciting step in computational chemistry this represents!
pubs.aip.org/aip/jcp/arti...
pubs.aip.org/aip/jcp/arti...
This week is “First Generation Week”.
My mother went up to the fifth grade, and a father barely finished high school.
I am the first in my extended family to go to college.
It was only possible because of the free public education in Argentina.
Education opens doors and minds, it matters.
My mother went up to the fifth grade, and a father barely finished high school.
I am the first in my extended family to go to college.
It was only possible because of the free public education in Argentina.
Education opens doors and minds, it matters.
November 12, 2025 at 2:59 PM
This week is “First Generation Week”.
My mother went up to the fifth grade, and a father barely finished high school.
I am the first in my extended family to go to college.
It was only possible because of the free public education in Argentina.
Education opens doors and minds, it matters.
My mother went up to the fifth grade, and a father barely finished high school.
I am the first in my extended family to go to college.
It was only possible because of the free public education in Argentina.
Education opens doors and minds, it matters.
New review on mixed Machine Learning/Molecular mechanics methods just dropped !
Great collaboration between University of Buenos Aires and U Florida.
doi.org/10.1063/5.02...
Great collaboration between University of Buenos Aires and U Florida.
doi.org/10.1063/5.02...
From QM/MM to ML/MM: A new era in multiscale modeling
Hybrid machine-learning/molecular-mechanics (ML/MM) methods extend the classical QM/MM paradigm by replacing the quantum description with neural network interat
doi.org
November 10, 2025 at 9:03 PM
New review on mixed Machine Learning/Molecular mechanics methods just dropped !
Great collaboration between University of Buenos Aires and U Florida.
doi.org/10.1063/5.02...
Great collaboration between University of Buenos Aires and U Florida.
doi.org/10.1063/5.02...
Finally out in print! Long time project with @olexandr.bsky.social and the PHENIX group. Refinement of X-ray and CryoEM structures, using Machine Learned Potentials as the back end to help fitting. This fulfills the old dream of doing QM refinement, but very very cheap www.nature.com/articles/s41...
AQuaRef: machine learning accelerated quantum refinement of protein structures - Nature Communications
AQuaRef employs machine learning to refine protein structures from cryo-EM and X-ray data in Phenix. It achieves quantum-level precision, improving model geometry and fit to the data while reducing ov...
www.nature.com
October 23, 2025 at 3:20 PM
Finally out in print! Long time project with @olexandr.bsky.social and the PHENIX group. Refinement of X-ray and CryoEM structures, using Machine Learned Potentials as the back end to help fitting. This fulfills the old dream of doing QM refinement, but very very cheap www.nature.com/articles/s41...
Reposted by Adrian Roitberg
Preprint release 😀 of "Speak to a Protein," an AI co-scientist that facilitates data gathering and analysis in an interactive collaborative session. It is quite amazing to use. Preprint: arxiv.org/abs/2510.17826
October 22, 2025 at 4:39 PM
Preprint release 😀 of "Speak to a Protein," an AI co-scientist that facilitates data gathering and analysis in an interactive collaborative session. It is quite amazing to use. Preprint: arxiv.org/abs/2510.17826
No Kings. Gainesville, Florida.
October 18, 2025 at 10:52 PM
No Kings. Gainesville, Florida.
If you used our ANI MLIPs, you probably used our TorchANI library. Now, new and improved version 2.0. Use it, enjoy it, break it, let us know what you did or tried to do with it. doi.org/10.1021/acs.jcim.5c01853
@ignaciopickering.bsky.social @nickterrel.bsky.social @khuddleston.bsky.social
@ignaciopickering.bsky.social @nickterrel.bsky.social @khuddleston.bsky.social
TorchANI 2.0: An Extensible, High-Performance Library for the Design, Training, and Use of NN-IPs
In this work, we introduce TorchANI 2.0, a significantly improved version of the free and open source TorchANI software package for training and evaluation of ANI (ANAKIN-ME) deep learning models. Tor...
pubs.acs.org
October 17, 2025 at 9:32 PM
If you used our ANI MLIPs, you probably used our TorchANI library. Now, new and improved version 2.0. Use it, enjoy it, break it, let us know what you did or tried to do with it. doi.org/10.1021/acs.jcim.5c01853
@ignaciopickering.bsky.social @nickterrel.bsky.social @khuddleston.bsky.social
@ignaciopickering.bsky.social @nickterrel.bsky.social @khuddleston.bsky.social
Reposted by Adrian Roitberg
#chemsky peeps. I am trying to locate the NIST Computational Chemistry Comparison and Benchmark database, that should be located at cccbdb.nist.gov. I cannot get to it now. I get errors such as bad gateway, etc.
It had diverse and inclusive datasets, maybe they killed it ? #compchem
It had diverse and inclusive datasets, maybe they killed it ? #compchem
cccbdb.nist.gov
September 22, 2025 at 12:31 PM
#chemsky peeps. I am trying to locate the NIST Computational Chemistry Comparison and Benchmark database, that should be located at cccbdb.nist.gov. I cannot get to it now. I get errors such as bad gateway, etc.
It had diverse and inclusive datasets, maybe they killed it ? #compchem
It had diverse and inclusive datasets, maybe they killed it ? #compchem
Reposted by Adrian Roitberg
Clustering hundreds of millions of molecules in a single workstation is now a possibility!
Check the new code: github.com/mqcomplab/bb...
Check the new code: github.com/mqcomplab/bb...
GitHub - mqcomplab/bblean
Contribute to mqcomplab/bblean development by creating an account on GitHub.
github.com
September 16, 2025 at 5:11 PM
Clustering hundreds of millions of molecules in a single workstation is now a possibility!
Check the new code: github.com/mqcomplab/bb...
Check the new code: github.com/mqcomplab/bb...
Grand Central Station, NYC. #photography
September 6, 2025 at 7:51 PM
Grand Central Station, NYC. #photography
Reposted by Adrian Roitberg
The Women Make COMP symposium is back for the Spring 2026 ACS meeting! Undergraduate, graduate, and post-doctoral scholars are all eligible. Don’t miss this great opportunity to present your research and grow your professional network! Application: docs.google.com/forms/d/e/1F...
August 27, 2025 at 8:34 PM
The Women Make COMP symposium is back for the Spring 2026 ACS meeting! Undergraduate, graduate, and post-doctoral scholars are all eligible. Don’t miss this great opportunity to present your research and grow your professional network! Application: docs.google.com/forms/d/e/1F...
And completing the trifecta! ANI MLIP now can be run directly from Amber. chemrxiv.org/engage/chemr...
TorchANI-Amber: Bridging neural network potentials and classical biomolecular simulations
In this work we introduce TorchANI-Amber, an interface for routine molecular dy- namics simulations of biomolecular systems using ANI-style machine learning poten- tials. TochANI-Amber incorporates th...
chemrxiv.org
August 20, 2025 at 9:40 PM
And completing the trifecta! ANI MLIP now can be run directly from Amber. chemrxiv.org/engage/chemr...
Reposted by Adrian Roitberg
🚨 PLEASE RT 🚨
Are you a comp chem trainee attending Fall ACS in Washington DC? Would you like to expand your network with mentors in industry & academia at the COMP Mentor Lunch?
Fill out this form if you are interested in attending!
forms.gle/dkozpTx3RyK8...
Are you a comp chem trainee attending Fall ACS in Washington DC? Would you like to expand your network with mentors in industry & academia at the COMP Mentor Lunch?
Fill out this form if you are interested in attending!
forms.gle/dkozpTx3RyK8...
ACS Fall 2025 COMP Mentor Lunch
Please fill out this form if you are a student that would like to come to the COMP Mentor Lunch on Tuesday August 19th at 12:30pm. You will hear back from us with confirmation of your attendance by en...
forms.gle
August 17, 2025 at 8:58 PM
🚨 PLEASE RT 🚨
Are you a comp chem trainee attending Fall ACS in Washington DC? Would you like to expand your network with mentors in industry & academia at the COMP Mentor Lunch?
Fill out this form if you are interested in attending!
forms.gle/dkozpTx3RyK8...
Are you a comp chem trainee attending Fall ACS in Washington DC? Would you like to expand your network with mentors in industry & academia at the COMP Mentor Lunch?
Fill out this form if you are interested in attending!
forms.gle/dkozpTx3RyK8...
Reposted by Adrian Roitberg
✨ Headed to #ACSFall2025? Want some COMP stickers?
Find an ACS COMP Executive Committee member and grab a few! 🧪💻🎉
#ACSCOMP #CompChem
Find an ACS COMP Executive Committee member and grab a few! 🧪💻🎉
#ACSCOMP #CompChem
August 17, 2025 at 9:14 PM
✨ Headed to #ACSFall2025? Want some COMP stickers?
Find an ACS COMP Executive Committee member and grab a few! 🧪💻🎉
#ACSCOMP #CompChem
Find an ACS COMP Executive Committee member and grab a few! 🧪💻🎉
#ACSCOMP #CompChem
Antifascist march in DC.
August 16, 2025 at 6:25 PM
Antifascist march in DC.
#chemsky peeps. If you are in DC before ACS, come join us at refusefascism.org/events/prote...
PROTEST IN DC AND EVERYWHERE: SATURDAY AUG 16, 2PM AT DUPONT CIRCLE…NO FASCIST TAKEOVER OF DC! TRUMP MUST GO NOW! - Refuse Fascism
The Trump fascist regime has federalized the DC police, deployed the National Guard and the FBI to patrol DC streets, and threatened more military force to control and intimidate DC—while ICE continue...
refusefascism.org
August 14, 2025 at 11:11 PM
#chemsky peeps. If you are in DC before ACS, come join us at refusefascism.org/events/prote...
Second paper of triad. Very nice review of ML/MM methods. Great work from Ignacio Pickering and my collaborators at the University of Buenos Aires. chemrxiv.org/engage/chemr...
From QM/MM to ML/MM: A new era in multiscale modeling
Hybrid machine-learning/molecular-mechanics (ML/MM) methods extend the classical QM/MM paradigm by replacing the quantum desription with neural network interatomic potentials trained to reproduce accu...
chemrxiv.org
August 14, 2025 at 11:06 PM
Second paper of triad. Very nice review of ML/MM methods. Great work from Ignacio Pickering and my collaborators at the University of Buenos Aires. chemrxiv.org/engage/chemr...
Reposted by Adrian Roitberg
DeLonghi has found a nice loophole to avoid tariffs: since they do not apply to computers, let’s rebrand smart coffee machines as computers! www.delonghi.com/en-gb/e/delo...
DeLonghi
www.delonghi.com
August 12, 2025 at 12:43 PM
DeLonghi has found a nice loophole to avoid tariffs: since they do not apply to computers, let’s rebrand smart coffee machines as computers! www.delonghi.com/en-gb/e/delo...
First of 3 cool papers coming out of the group ! doi.org/10.26434/che...
Please try it out, comment, expand, criticize, applaud as needed.
Please try it out, comment, expand, criticize, applaud as needed.
TorchANI 2.0: An extensible, high performance library for the design, training, and use of NN-IPs
In this work we introduce TorchANI 2.0, a significantly improved version of the free and open source TorchANI software package for training and evaluation of ANI (ANAKIN-ME) deep learning models. Torc...
doi.org
August 7, 2025 at 5:02 PM
First of 3 cool papers coming out of the group ! doi.org/10.26434/che...
Please try it out, comment, expand, criticize, applaud as needed.
Please try it out, comment, expand, criticize, applaud as needed.
Surely there are other ways to learn about reaction pathways without hiking in the pyrinees. But why would you?
July 4, 2025 at 12:14 PM
Surely there are other ways to learn about reaction pathways without hiking in the pyrinees. But why would you?
Reposted by Adrian Roitberg
📄 More info: openreview.net/pdf?id=ka2jx...
🧪 Fully open-source on GitHub: github.com/FERMat-ML/OM...
🙏 Thanks to all contributors! 💻 Trained on EmpireAI and NYU, UF, & UMN HPC.
🧪 Fully open-source on GitHub: github.com/FERMat-ML/OM...
🙏 Thanks to all contributors! 💻 Trained on EmpireAI and NYU, UF, & UMN HPC.
openreview.net
May 7, 2025 at 2:13 AM
📄 More info: openreview.net/pdf?id=ka2jx...
🧪 Fully open-source on GitHub: github.com/FERMat-ML/OM...
🙏 Thanks to all contributors! 💻 Trained on EmpireAI and NYU, UF, & UMN HPC.
🧪 Fully open-source on GitHub: github.com/FERMat-ML/OM...
🙏 Thanks to all contributors! 💻 Trained on EmpireAI and NYU, UF, & UMN HPC.
Reposted by Adrian Roitberg
🚀 Thrilled to introduce Open Materials Generation (OMatG), a state of the art framework for generative design of inorganic crystalline materials! Accepted at #ICML2025 & Spotlight at #AI4Mat @ICLR2025!
🔬 OMatG unifies flow matching & score-based diffusion, outperforming FlowMM and FlowLLM!
🔬 OMatG unifies flow matching & score-based diffusion, outperforming FlowMM and FlowLLM!
May 7, 2025 at 2:13 AM
This is amazing work!
Long & windy road of academic publishing! Few journal rejections and two years (!!!) after preprint, AIMNet2 paper was just published @chemsocrev.rsc.org With 69 citations to it as of now, it's immediately part of 2025 HOT🌶️ Article collection. pubs.rsc.org/en/content/a... #chemsky #compchem
April 30, 2025 at 12:30 AM
This is amazing work!