🔥 Fresh out of the arXiv oven — new work from the ChemAI-Lab! “Spectral Analysis of Molecular Kernels: When Richer Features Do Not Guarantee Better Generalization” 👉 arxiv.org/abs/2510.14217 #compchem @mcmasteruniversity.bsky.social @bimr-mcmaster.bsky.social

🔥 Fresh out of the arXiv oven — new work from the ChemAI-Lab! “Spectral Analysis of Molecular Kernels: When Richer Features Do Not Guarantee Better Generalization” 👉 arxiv.org/abs/2510.14217 #compchem @mcmasteruniversity.bsky.social @bimr-mcmaster.bsky.social

🚨 New paper accepted at #NeurIPS2025 #ML4Phys! We propose Meta-Learning Fourier Neural Operators to approximate inverse Hessians for variational data assimilation.

Isaac L. Huidobro-Meezs, Jun Dai, Rodrigo A. Vargas-Hern\'andez Discrete Flow-Based Generative Models for Measurement Optimization in Quantum Computing https://arxiv.org/abs/2509.15486

🚨 New on arXiv! We adapt GFlowNets for measurement optimization in quantum computing Generative, diverse, & hardware-aware groupings → fewer shots, flexible trade-offs. 📄 arxiv.org/abs/2509.15486 @ishume.bsky.social #compchem #chemsky

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

🚀BayesOpt for "large" Coarse-Grained Models! BayesOpt enabled the optimization of a 41-parameter CG model without traditional heuristics or task decomposition. arxiv.org/abs/2506.22533 #compchem #AI4Science #machinelearning

We’ve landed on BlueSky! Welcome to the Brockhouse Institute for Materials Research at McMaster University. On this account we will be sharing about upcoming events, recent work from our members, and all things related to the Institute. Follow along!

Congratulations to the new PhD @guillemsimeon.bsky.social !! From a NEURIPS poster discussion to being invited to his PhD exam!!

Wonderful talk and discussion by Alexandre de Camargo from @rovargash.bsky.social group at #QuNB group meeting this morning, sailing us through a #NormalizingFlow perspective of #Orbital-FreeDFT. More details at: dx.doi.org/10.1088/2632... #chemsky #theochem #ml4chem

Happy Quantum Day??

:)

Claro que tengo un poco de nervios de mi plática mañana! Pero tmb ando bn emocionado!!! :)

El próximo viernes en el Instituto de Física en mi amada UNAM!!

🎉🪅Congrats to Asma and Manuel for getting MOLPIPx accepted in JChemPhys!! 📜: arxiv.org/abs/2411.17011 🖥️: github.com/ChemAI-Lab/m... #compchem

The world is on 🔥 -- and here's my first publication in an astronomy journal: iopscience.iop.org/article/10.3... We combine Gaussian processes + hidden Markov models to efficiently detect stellar flares in one modelling step. 🧪

No table was burned during this demo :) #chemistry

✨We're hiring for bio roles at Cradle! You can expect to work on a huge variety of problems (antibodies, enzymes, peptides, ...) across all modalities (therapeutics, agtech, biosynthesis, ...), as at this point (post series B) we work with pretty much the whole industry. [1/2]

Chemical Formulas xkcd.com/3040

Sometimes I’m allowed to blew up things in my job! #chemistry

The first lecture in front of 300ish students is always a humbling experience!!

I’m also interested in this JAX #jax #machinelearning

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

🚨 if you are interested on GFlowNets for the electronic structure problem and NISQ, come chat with us at the #ml4ps2024 #NeurIPS2024 @ML4PhyS 📃 doi.org/10.48550/arXiv… @ishume94

🚨Come chat with us about SPECTRA-to-MOLECULE !! Kudos to the team and @rudra_sondhi #AI4MAT at #nuerips2024 doi.org/10.26434/chemr…

Poster 167: Stop by and chat with us @ishume.bsky.social about our GFlowNets approach for Hamiltonian decomposition :) arxiv.org/abs/2410.16041 #compchem

Seen at #Neurips2024 !

I’ll be in #NeurIPS :) If you want to talk about quantum chemistry and AI/ML please let me know!

1/3 🧵Quantum conundrum: we want expressive circuits, but current hardware only allows short coherence times, and so more parameters = more problems. Check out our #NeurIPS2024 paper “Quantum Deep Equilibrium Models”.

Xmas 🎄at Chem&ChemBio Dept at @mcmasteruniversity.bsky.social !!

pre-print 🚨! MOLPIPx, a fully differentiable library for Permutationally Invariant Polynomials in JAX and Rust (🦀) Great work by Asma and Manuel (not in 🦋)! 📜: arxiv.org/abs/2411.17011 🖥️: github.com/ChemAI-Lab/m... #compchem #compchemsky #chemsky

#compchemsky & #chemsky the inaugural post :) The three last papers to get a flavor of what we do, Chem-ChemBio Dept at #McMasterU NFlows for OFDFT: iopscience.iop.org/article/10.1... GFlowNets for QComp: arxiv.org/abs/2410.16041 Multi-modal for molecule elucidation: chemrxiv.org/engage/chemr...