🥈In second place we then had a thought provoking analysis on the measurement problem…
are they correct to make the fire quantum mechanics and the child the measurement problem or should it be the other way around? 🤔
Honored to receive SandboxAQ’s Research Excellence Award!
Our project introduces generative derandomized classical shadows to reduce measurement costs by learning better unitary sampling. Excited to share results soon!
tinyurl.com/hkxamfz4
arxiv.org/abs/2511.15806
If correct, that's a huge result!
An R-S-C promotional graphic for the P-C-C-P Festschrift for Christel Marian: The role of electron spin in molecular photochemical and photophysical processes themed collection. The graphic includes photos of the guest editors, Shirin Faraj, Andres Dreuw, Bernd Engels, Martin Kleinschmidt. The tagline reads “Free to access”.
Our latest themed collection ‘Festschrift for Christel Marian: The role of electron spin in molecular photochemical and photophysical processes: Theory and experiment’ is now online and free to access until 14th February 2026! 🧪 #chemsky
Read the collection: pubs.rsc.org/en/journals/...
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
We are currently working on improving our approach by introducing faster credit assignment and including better measurement estimates. We will also extend it to include other grouping techniques.
We consider the coloring problem of the complementary commutativity graph. GFlowNets learns a policy to sample grouping configurations for molecular Hamiltonians. The probability to assign a color to each term is updated according to a measurement based reward.
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/...
