Had an informative and enjoyable time at NeurIPS and MLSB. It was great to see my students present their work and catch up with other CPCB students, both past and present.

Excited to be at the first independent @workshopmlsb.bsky.social

If you like to sample from the Boltzmann distribution and are in San Diego for NeurIPS, be sure to check out Rishal's (@rishalchich.bsky.social) poster (#2110). Great work with Nick Boffi (@nmboffi.bsky.social) and Jacky Chen. neurips.cc/virtual/2025... arxiv.org/abs/2507.00846

🚨To accommodate the addition of EuroMLSB, we have extended the submission deadline to October 1, 2025 11:59pm AoE. Find information on paper guidelines at mlsb.io. Submissions will be made through CMT.

MLSB (in San Diego + Copenhagen)@workshopmlsb.bsky.social · last yr.

📢The submission portal for MLSB 2025 is live! Submissions are due September 26, 2025 11:59 pm AoE. cmt3.research.microsoft.com/MLSB2025

Most of MLIPs dont distinguish between spin states, making them unsuitable for open-shell chemistry. We present AIMNet2-NSE (Neural Spin-charge Equilibration), MLIP that incorporates spin-charge equilibration for systems with arbitrary charge and spin. #compchem #skychem chemrxiv.org/engage/chemr...

Woohoo!

Gina El Nesr@ginaelnesr.bsky.social · last yr.

The MLSB workshop will be in San Diego, CA (co-located with NeurIPS) this year for its 6th edition in December 🧬🔬 Stay tuned @workshopmlsb.bsky.social as we share details about the stellar lineup of speakers, the official call for papers, and other announcements!🌟

Protein function often depends on protein dynamics. To design proteins that function like natural ones, how do we predict their dynamics? @hkws.bsky.social and I are thrilled to share the first big, experimental datasets on protein dynamics and our new model: Dyna-1! 🧵

Nooooooooo.... 😲

Gina El Nesr@ginaelnesr.bsky.social · last yr.

Unfortunately, the MLSB Workshop @ NeurIPS (@workshopmlsb.bsky.social) was rejected this year. Feedback from the deciding committee indicates it was a coin flip decision, with 283 proposals & a number related to “computational biology” More on the future of MLSB soon…

Our new preprint PharmacoForge: Pharmacophore Generation with Diffusion Models is out now! PharmacoForge quickly generates pharmacophores for a given protein pocket that identify key binding features and find useful compounds in a pharmacophore search. Check it out! 🧪 doi.org/10.26434/che...

Was proud and honored to hood Dr. Drew McNutt at the Pitt School of Medicine Diploma Ceremony. Here we are rocking both the blue and gold and tartan colors representing our joint Pitt-CMU CompBio PhD program. Congratulations to Drew and the other @cmupittcompbio.bsky.social graduates!

I am #exhilarated to share that our new paper "LIGYSIS-web: a resource for the analysis of protein-ligand binding sites" is now published in @narjournal.bsky.social! After almost two years of development and more than 600 commits, LIGYSIS-web is out! 📜 : tinyurl.com/utges-LIGYSI...

Two students in the Joint Carnegie Mellon-University of Pittsburgh PhD Program in Computational Biology have received honorable mentions from the National Science Foundation’s Graduate Research Fellowship Program. Congratulations to Anamarie Martinez and Emma Flynn! Read more: tinyurl.com/GRFPPitt

PhD students earn recognition from National Science Foundation fellowship - Department of Computational and Systems Biology

Two students in the Joint Carnegie Mellon-University of Pittsburgh PhD Program in Computational Biology have received honorable mentions from the National Science Foundation’s Graduate Research Fellow...

tinyurl.com

We're recruiting a 3-year postdoc for the Novo Nordisk - Oxford Fellowship programme! Develop machine learning approaches for fragment library design and experimental optimisation With @fergusimrie.bsky.social and Charlotte Deane Job advert: shorturl.at/3l47e Further details: shorturl.at/u4UkK

Everything is easy in 2D.. - @franknoe.bsky.social

Rishal Aggarwal@rishalchich.bsky.social · 2y ago

New "blogpost" from our lab, that got accepted at ICLR 2025! We compare an old MCMC method known as Sequential Monte Carlo to generative models trained on energy functions (iDEM/iEFM) and show that MCMC does better. Check it out here: rishalaggarwal.github.io/ebmvsmcmc/

🚀One week left to register for our Symposium on Open Drug Discovery! Join us in Montreal April 7-8 for an exciting program showcasing how open science and AI are driving drug discovery. Some sessions are already sold out, so register now! Register by April 2nd: conscience.ca/symposium2025

Conscience Symposium on Open Drug Discovery - Submission and registration are open! - Conscience

Registration is now open for the second annual Conscience Symposium on Open Drug Discovery! Join us at the Society for Arts and Technology in Montreal on April 7-8, 2025, for two days of insightful ta...

conscience.ca

Interested in generative modeling and pharmacophores search for SBDD? Check out our talks at #ACSSpring2025

www.vant.ai/neo-1

A pie graph worth keeping in mind as the NIH budget plummets jamanetwork.com/journals/jam... for 356 new FDA drugs approved

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

The CACHE #2 preprint is now online: bit.ly/3DyCmHN Active learning and fragment growing delivered confirmed hits. A citizen scientist using the Fold-it gaming interface designed the top compound! Kudos to Sasha and Madhushika @thesgc.bsky.social at the bench. @conscience-network.bsky.social

@standupforscience.bsky.social

Andrew McNutt, '24 CPCB graduate, is ready for life's next adventure. Before he begins his career in drug discovery, he's taking a well-deserved break to hike the Appalachian Trail from Georgie to Maine. Read more: tinyurl.com/AndrewMcNutt

Welcome to the Bluesky account for Stand Up for Science 2025! Keep an eye on this space for updates, event information, and ways to get involved. We can't wait to see everyone #standupforscience2025 on March 7th, both in DC and locations nationwide! #scienceforall #sciencenotsilence

AlphaFold can predict protein, DNA, or RNA complexes.. BUT is it easy to determine the reliable interactions?🤔 ➡️ AlphaBridge will identify the most confident interactions, making your analysis easier! 🌐Try it here: alpha-bridge.eu 👀Read more: www.biorxiv.org/content/10.1...

NIH council meeting (NIDCR)scheduled for today, where our R01 grant (3rd percentile) was supposed to be discussed, was postponed indefinitely as a consequence of Trump's executive order which ordered pausing of all communications from all federal agencies. Not good.

Protein backbone diffusion models consistently undersample catalytically important motifs, and oversample idealized helices, raising questions about the appropriateness of these methods in designing starting points for enzyme design & evolution. From www.biorxiv.org/content/10.1...

OPIG is now on Bluesky! Follow us for updates about the group's latest work, web app updates, and more. opig.stats.ox.ac.uk

If you want to learn more about BioEmu, join Sarah Lewis and Michael Gastegger in @hannes-stark.bsky.social ‘s online seminar today. bsky.app/profile/hann...

Frank Noe@franknoe.bsky.social · 2y ago

Super excited to preprint our work on developing a Biomolecular Emulator (BioEmu): Scalable emulation of protein equilibrium ensembles with generative deep learning from @msftresearch.bsky.social ch AI for Science. www.biorxiv.org/content/10.1...

Rishal’s colab notebook will suggest pharmacophores given a receptor structure that can be directly imported into Pharmit for screening. Check it out!

Rishal Aggarwal@rishalchich.bsky.social · 2y ago

New paper at the turn of the new year :) Check out our latest paper on using reinforcement learning for pharmacophore elucidation on protein binding sites. It comes with a google colab notebook for use. bmcbiol.biomedcentral.com/articles/10....