Olexandr Isayev 🇺🇦 🇺🇸

olexandr.bsky.social

08 April 2026 21:33

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

Stephen J Jenkins

jnknssj.bsky.social

07 April 2026 10:44

Tiling in the Palace of the Lions (p4 symmetry). #TilesOnTuesday #Tiliing #Alhambra #Granada #Andalucia #Architecture #Symmetry #Photography

Avogadro Project

avogadro.cc

01 April 2026 20:39

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

David A. Conrad, Ph.D.

davidaconrad.bsky.social

01 April 2026 18:57

It should also be taken as an admission that the argument itself is written by AI and ipso facto invalid and undeserving of engagement.

Cristina Trujillo

trujillo-group.bsky.social

21 March 2026 19:06

PhD opening in Trujillo Group @manchester.ac.uk Fully funded EPSRC DTP on automated mechanistic studies in catalysis! Collab Dr Alegre-Requena (Zaragoza). July/Oct 2026 start. Details/apply: www.findaphd.com/phds/project... #phd #catalysis #compchem #ml