Our latest @ChemRxiv preprint, "Transferable #MachineLearning Interatomic Potential for Pd-Catalyzed Cross-Coupling Reactions" Collaboration with @NSF_CCAS @LosAlamosNatLab @gabepgomes @bobbypaton #compchem #NSFfunded

Last day of #acsfall2025. Emma Bouchard @toastycreamy, a graduate student @CMU_Chem chairs Cryo-EM and protein dynamics session of our “Bridging theory and experiment with AI” symposium. #compchem

🔬 The paper represents a paradigm shift by combining machine-learned interatomic potentials (MLIPs) with generative modeling to bypass traditional conformer generation, achieving both higher accuracy and greater efficiency than existing methods. Free & open source:.

⚡ Our LoQI #GenAI model generates accurate molecular 3D structures in a single shot, finding the lowest energy conformers for molecules without expensive conformer search. It correctly handles stereochemistry and works on complex molecules like macrocycles! 💊 #compchem

Latest @ChemRxiv preprint! "Scalable Low-Energy Molecular Conformer Generation with Quantum Mechanical Accuracy" Collaboration w/ @NVIDIAHealth .We created ChEMBL3D, largest dataset of molecular 3D structures with 250M+ conformers for 1.8M drug-like molecules from ChEMBL. All.

A (false) fire alarm 🔥 results in the hundreds of #acsfall2025 participants being evacuated out of convention center 😱

Here is a link to the app:

Attending #ACSFall #acsfall2025 meeting in DC? Interested in ML interatomic potentials? See my talk today @ACSCOMP symposium on “Chemical Reaction Networks, Retrosynthesis, and Reaction Prediction” #compchem

RT @ACSCOMP: 🚨 PLEASE RT 🚨 . Are you a comp chem trainee attending Fall ACS in Washington DC? Would you like to expand your network with me….

RT @P_Kallioniemi: @WhiteHouse WEAK

Happy #Caturday!

A great day for russia. A shameful day for the United States. A painful day for Ukraine…. The worst president in U.S. history.

RT @SamMBlau: I'm excited to present Open Molecules 2025 at ACS on Tuesday at 2:10 EST as part of @olexandr's session on Bridging Theory an….

Hey #chemtweeps who is in DC next week for #acsfall2025 ? Bonus for #compchem , let’s meet at @ACSCOMP reception on Sunday!

Check out our latest work on 3D molecular genAI. Collaboration with @NVIDIAAI.

#StandWithUkraine️ 🇺🇦

AI singularity, they said. AGI is here. 🤡 #ChatGPT5 #FelltheAGI

Life achievement unlocked: h-index = 5️⃣0️⃣! Really grateful to my team, all students and postdocs! 🎉

The model's computational efficiency makes it well-suited for exploring vast chemical spaces to identify promising candidates for polymerization catalysts, radical initiators, or novel materials with tailored properties. Coupling AIMNet2-NSE with active learning and automated.

We also introduced BASChem19 benchmark- a dataset for evaluating computational chemistry methods on industrially significant reactions. What makes these reactions particularly valuable to the chemical industry is their direct application in producing commercially important