A bit late in sharing this, but truly honored to share our progress on flow-based models for quantum algorithms and quantum dynamics at my home university, UNAM, for the 60th anniversary of the Faculty of Chemistry’s Graduate School. Grateful for the invitation and insightful discussions!

Really happy to see this one out! We are currently working on including recent developments in GFlowNets to enhance our protocol and explore other constraints relevant to current quantum devices, like gate fidelity and circuit implementation restrictions.

Exciting news! 🎉 My student, @ishume.bsky.social , has been selected as one of the 2025 @sandboxaq.bsky.social Scholarship Recipients! We can’t wait to show you what GenAI can do for quantum computing, stay tuned!! www.sandboxaq.com/company/scho... @mcmasteruniversity.bsky.social

The Open Molecules 2025 dataset is out! With >100M gold-standard ωB97M-V/def2-TZVPD calcs of biomolecules, electrolytes, metal complexes, and small molecules, OMol is by far the largest, most diverse, and highest quality molecular DFT dataset for training MLIPs ever made 1/N

A very important from our group #compchemsky #aiforscience #quantumchemistry El Agente calculates complex quantum chemistry calculations from natural language! Please re-share with your network. @thematterlab.bsky.social @uoft.bsky.social #nvidia

Anna Painelli’s research focuses on molecular spectroscopy. Her recent Perspective in Chemical Science seeks to shed light on thermally-activated delayed fluorescence, which has a variety of applications from organic LEDs to metal-free photocatalysis. buff.ly/p1t6aF4 #ChemSky

Hurra!!!!!

I have a PhD scholarship (UCL-A*STAR) in "Data-driven analysis of excited states in metal-organic frameworks". This is a collaboration with @mbsullivan.bsky.social. See the details of the scholarship following this link: www.findaphd.com/phds/project...

⚛️🧪 If you follow condensed-matter physics, you may have noticed the theoretical idea of the quantum geometric tensor of a crystalline material has been discussed a lot recently. Now, Riccardo Comin's group have shown how to measure it using a fancy ARPES technique. Free-to-read link: rdcu.be/d1wES

Dynamics simulations of light-excited molecules are still a big challenge. If we need long timescales, comput. costs explode, and the methods available may not even work well. Here are the results of 4y testing the main methods: They're expensive, but they all do a good job in the predictions.🧪

Great week at @neuripsconf.bsky.social ! Excited to present my work on GFlowNets for Chemistry in Quantum Computers at the Machine Learning and the Physical Sciences workshop with @rovargash.bsky.social 😬 #NeurIPS2024 #ml4ps2024 #ml4phys #compchem

Great tutorials today!

Stop by to chat at poster 167 about our GFlowNets approach for Hamiltonian decomposition, from @rovargash.bsky.social's lab :) arxiv.org/abs/2410.16041 #compchem

Maybe my favorite so far

Isaac Layton, Jonathan Oppenheim The classical-quantum limit https://arxiv.org/abs/2310.18271

Anne Gagneux, Ségolène Martin, @quentinbertrand.bsky.social Remi Emonet and I wrote a tutorial blog post on flow matching: dl.heeere.com/conditional-... with lots of illustrations and intuition! We got this idea after their cool work on improving Plug and Play with FM: arxiv.org/abs/2410.02423

Hi #ChemSky! Please enjoy this video from my first year #chemistry lecture demonstrating the principle of triboluminescence by crushing crystals of the copper complex, [Cu(NCS)(py)2(PPh3)]! 😍 This also works with simple quartz crystals #RealTimeChem 🧪🥽

Here's an infographic on our most recent work on GFlowNets for Hamiltonian decomposition in groups of compatible operators, aimed for a broader audience ⚛️ #compchemsky #chemsky #quantumcomputing #compchem

Our most recent work, accepted to ML4Phys workshop at NeurIPS! 📝: arxiv.org/abs/2410.16041 We employed GFlowNets to generate groupings of molecular Hamiltonians aimed to reduce the required number of measurements. 🧑‍💻 #compchem #quantumcomputing #chemsky

A couple of works which inspired my interest on non-adiabatic dynamics! In both I employed non-adiabatic transition state theory and were able to explain the magnetic moment of the Pt13[1] and Al6[2] clusters via spin-transitions ⚛️ [1] pubs.acs.org/doi/10.1021/... [2] pubs.acs.org/doi/10.1021/...

In this work, we studied haptotropic shifts on transition-metal–[5]cumulene complexes employing QTAIM and ELI-D. We showed that the M–C bond closer to terminal groups is significantly weakened by steric interactions, driving equilibrium. chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/...