isayevlab (Isayev Lab at CMU) AI4Science and Science4AI

🚨 AIMNet2 MLIP models are now available on @huggingface 😊 Check it out: huggingface.co/isayevlab and updated documentation: isayevlab.github.io/aimnetcentral/… #compchem #compchemsky #chemsky

Glad to share our new work: RitS (Right into the Saddle): a generative model for direct transition state (TS) prediction.
📄 Paper: chemrxiv.org/doi/full/10.26…
🤠 Code: github.com/isayevlab/RitS
• Flow-matching model with explicit stereochemistry control
• Direct TS generation from SMILEs #compchem

New issue of @ssnmrjournal.bsky.social (volume 142)
www.sciencedirect.com/journal/soli...
#NMRchat

Screenshot of "Manage Plugins" window in Avogadro2, including over 20 plugins. A table shows several plugins including generators, RDKit, cclib, build-ase, xtb, aimnet2, genice2, TurtleMol, multicharge, antechamber, chiraltube, etc. with a README on the right hand side and buttons to search, install from a local directory, remove selected, and install / update selected

Screenshot of an example plugin for Chiraltube, indicating n, m values, number of repeats, and material, with MoS2 selected and the generated nanotube in the background with yellow spheres for sulfur atoms and turquoise spheres for Mo atoms

Screenshot of ORCA input generator, showing Basic, SCF, Basis, and Electronic Property tabs, and input file text.

Avogadro 2.0 isn't just a viewer and editor — it's an extensible platform for chemistry

A plugin system lets you add ML & electrostatic models, new builders and tools. Already over 20 available…

Build the tools you need: avogadro.cc/develop/plug...
#avogadro #openscience #compchem #opensource

Visualization of the COVID spike protein 6vxx with real-time shadows in Avogadro2 to give depth effects. All hydrogen atoms are hidden. Grey spheres are carbon atoms, red spheres are oxygen, blue spheres are nitrogen, and yellow spheres are sulfur atoms.

Screenshot from Avogadro showing a C₆₀ buckminsterfullerene cage with a translucent purple sodium atom inside

Screen rendering of a zeolite supercell showing shadows and depth blurring. Brown spheres are silicon atoms and red spheres are oxygen atoms

Rendering of a protein surrounded by a solvation sphere of water in wireframe view (using red-white lines to indicate the water molecules)

Avogadro 2.0's rendering was rebuilt for modern GPUs. Smooth even with tens of thousands of atoms.

Real-time shadows and ambient occlusion give depth and clarity — and a new layer system lets you hide solvent, toggle styles, and focus on what matters.

#opensource #openscience #compchem

No fooling, Avogadro 2.0.0 is finally here!

Rebuilt from the ground up: fast modern rendering, improved stability, designed for the next generation of molecular, biomolecule, and materials research & education. 🧪 ⚗️

avogadro.cc/install/
discuss.avogadro.cc

#opensource #openscience #compchem

I'm glad to see the theoretical PXRD working :)

Toward ultimate NMR resolution with deep learning Deep learning delivers super-resolution for multidimensional NMR spectra.

Toward ultimate NMR resolution with deep learning
Science Advances
www.science.org/doi/10.1126/...

Quick question, can it predict molecular salts?

Pleased to share my latest pre-print with @graemeday.bsky.social

chemrxiv.org/doi/full/10....

This is a proof of concept work for a means of fast CSP by forming and optimising analogues of previously predicted crystal structures of similar molecules

#chemsky #compchemsky

Stochastic tensor contraction for quantum chemistry Jiace Suna and Garnet Kin-Lic Chan (2026) Highlighted by Jan Jensen What this paper lacks in terms of punchy title, it makes up for in conte...

New highlight: Stochastic tensor contraction for quantum chemistry
(Monte Carlo Meets Coupled Cluster: Slashing the Cost of CCSD(T)) www.compchemhighlights.org/2026/03/stoc... #compchem

From reddit r/OrganicChemistry @Impressive_Honey8334 I updated my free NMR Impurity Solver to include 13C support and bulk peak parsing

From reddit r/OrganicChemistry @Impressive_Honey8334 I updated my free NMR Impurity Solver to include 13C support and bulk peak parsing www.reddit.com/r/OrganicChe... #NMRchat 🧲

@maer.bsky.social @ninowili.bsky.social

conference poster

RT JEOL USA @JEOLUSA We are excited to be @enc-conference.org on the beautiful Asilomar site in Pacific Grove, CA. Many activities are planned with the highlight being our mini-symposium on Sunday, April 12, 12:00 PM - 2:30 PM. Link to register: go.jeolusa.com/ENC_2026_Sym...
#NMR #NMRchat 🧲

Structural characterization and the role of EPR spectroscopy for protein–polymer conjugates Protein-polymer conjugates (PPCs) are an important class of therapeutic macromolecules offering improvements in protein stability, circulation time, a…

Protein–polymer conjugates: how do we understand their structure & dynamics? 🔬Our new review highlights EPR spectroscopy+complementary techniques for insights in vitro & in cells.
Read more 👇
www.sciencedirect.com/science/arti...
#ProteinPolymerConjugates #EPR #Biomaterials #PolymerScience

#compchem #machinelearning #quantumcomputing #compbio New preprint: "The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery".
@qubit-pharma.bsky.social
arxiv.org/abs/2603.17790

@tuowang.bsky.social @nationalmaglab.bsky.social

@nationalmaglab.bsky.social

What if NMR crystallography could be 100x faster — without sacrificing accuracy?

UMA can fully replace DFT for geometry optimization. and combined with ShiftML3, predictions are statistically indistinguishable from DFT benchmarks
#NMRchat #CompChem

chemrxiv.org/doi/full/10....

TOC Graphic

#NMRchat Broadband cross polarization for ultra-wideline magic-angle spinning NMR pubs.rsc.org/en/Content/ArticleLandin...

Karl F. Freed, pioneering theoretical chemist and decoder of molecular complexity, 1942–2026

Honoring the legacy of Karl F. Freed (1942–2026). A titan who decoded molecular complexity, mentored Nobel laureates, and shaped the foundations of theoretical chemistry for 50+ years at the University of Chicago.

Read the full remembrance: shorturl.at/APz0x

#UChicagoChem #ChemLegacy #KarlFreed

Jim Emsley (1934-2026)

We're pleased to share this preprint on @chemrxiv.org

Towards Foundation Models Trained from Crystal Structure Prediction of the Organic Molecular Solid State

40+ million predicted crystal structures + accurate ML potentials for organic molecular crystals

chemrxiv.org/doi/full/10....

1/10

Any update on g-XTB? #CompChem

Rapid Assignment of Chemical Shifts From Crystal Structures in Solid‐State NMR Chemical shift assignment in solids is a long and tedious process that relies on complex 1D and 2D NMR experiments. With prior knowledge of the 3D structure, this process can be significantly sped up...

@angewandtechemie.bsky.social (open) Rapid Assignment of Chemical Shifts From Crystal Structures in Solid-State NMR, Ruben Rodriguez-Madrid, Jacob Brian Holmes, Lyndon Emsley* onlinelibrary.wiley.com/doi/10.1002/... #NMRchat 🧲

Visit www.globalnmr.org for updates and stay tuned for more details! Follow us on X (@global_nmr), Bluesky (@globalnmr), LinkedIn (@global nmr discussion meetings) and WeChat (@Global NMR Discussions).

Magnetic resonance enthusiasts! 🧲
Save the date for the Global NMR Online Conference 🗓️ July 22-24, 2026! Fully online, 3 days of MR presentations & discussions (free & open to all! No travel, no fees, just science!)
Stay tuned for registration details! #GlobalNMROC2026 #NMR

Aaron Rossini of Iowa State and Ames National Laboratory with the nuclear magnetic resonance instrument in his Hach Hall lab. Iowa State University/Christopher Gannon

Science Briefing: High magnetic fields reveal atom-level structures of drugs, materials. Iowa State's Aaron Rossini has developed solid-state NMR methods that are helping design better drugs, catalysts and semiconductors www.news.iastate.edu/news/science... #NMRchat #NMR 🧲

Thank you very much indeed @rociomer.bsky.social and @smnlssn.bsky.social for the opportunity to visit Chalmers, and to speak in this series! #compchem