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Rodrigo A. Vargas-Hdz

@rovargash.bsky.social

120 followers 180 following 30 posts

PhysChem + ML | Assistant Prof. at McMasterU | 🇲🇽 emigrant living in 🇨🇦 | Amateur cyclist on weekends | views my own https://chemai-lab.com/

chemai-lab.com

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Rodrigo A. Vargas-Hdz @rovargash.bsky.social · Nov 19

#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...

Rodrigo A. Vargas-Hdz @rovargash.bsky.social · 8d

🚨 New paper accepted at #NeurIPS2025 #ML4Phys!

We propose Meta-Learning Fourier Neural Operators to approximate inverse Hessians for variational data assimilation.

Meta-Learning Fourier Neural Operators for Hessian Inversion and Enhanced Variational Data Assimilation

Data assimilation (DA) is crucial for enhancing solutions to partial differential equations (PDEs), such as those in numerical weather prediction, by optimizing initial conditions using observational ...

arxiv.org

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Reposted by Rodrigo A. Vargas-Hdz

arxiv quant-ph @arxiv-quant-ph.bsky.social · 16d

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

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Rodrigo A. Vargas-Hdz @rovargash.bsky.social · 16d

🚨 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

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Rodrigo A. Vargas-Hdz @rovargash.bsky.social · Aug 11

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

SandboxAQ Scholarship Program

SandboxAQ is proud to announce the launch of two exciting initiatives designed to support PhD students pursuing cutting-edge research in AQ (AI and Quantum) technology.

www.sandboxaq.com

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Rodrigo A. Vargas-Hdz @rovargash.bsky.social · Jul 3

🚀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

Scalable Bayesian Optimization for High-Dimensional Coarse-Grained Model Parameterization

Coarse-grained (CG) force field models are extensively utilised in material simulations due to their scalability. Traditionally, these models are parameterized using hybrid strategies that integrate t...

arxiv.org

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Reposted by Rodrigo A. Vargas-Hdz

Brockhouse Institute for Materials Research @bimr-mcmaster.bsky.social · Jun 9

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!

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Rodrigo A. Vargas-Hdz @rovargash.bsky.social · May 1

I had fun :) Thanks for inviting me!

Rodrigo A. Vargas-Hdz @rovargash.bsky.social · Apr 29

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

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Rodrigo A. Vargas-Hdz @rovargash.bsky.social · Apr 24

Thanks for inviting us :)

Reposted by Rodrigo A. Vargas-Hdz

Stijn De Baerdemacker @cortogantese.bsky.social · Apr 24

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

Slide of Alexandre de Camargo's talk on normalizing flows for orbital free DFT. Left panel shows a flow from a gaussian base distribution to a bimodal distribution for LiH at 10.0bohr. Right panel shows three distributions at R = 0.7, 2.95 & 10.0bohr

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Rodrigo A. Vargas-Hdz @rovargash.bsky.social · Apr 14

Happy Quantum Day??

Rodrigo A. Vargas-Hdz @rovargash.bsky.social · Mar 28

Rodrigo A. Vargas-Hdz @rovargash.bsky.social · Mar 3

Jean-Philip Piquemal @jppiquem.bsky.social · Mar 3

#compchem Good read: MOLPIPx: An end-to-end differentiable package for permutationally invariant polynomials in Python and Rust #compchemsky doi.org/10.1063/5.02...

MOLPIPx: An end-to-end differentiable package for permutationally invariant polynomials in Python and Rust

In this work, we present MOLPIPx, a versatile library designed to seamlessly integrate permutationally invariant polynomials with modern machine learning framew

doi.org

Rodrigo A. Vargas-Hdz @rovargash.bsky.social · Feb 25

Beer is better haha

Rodrigo A. Vargas-Hdz @rovargash.bsky.social · Feb 21

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

Rodrigo A. Vargas-Hdz @rovargash.bsky.social · Feb 14

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

Rodrigo A. Vargas-Hdz @rovargash.bsky.social · Feb 3

Did you listen to DT’s new song???

Rodrigo A. Vargas-Hdz @rovargash.bsky.social · Feb 1

One of my former supervisors said that seminars should be between Tuesday and Thursday so no one travels during the weekend. I kind of agree with this too

Rodrigo A. Vargas-Hdz @rovargash.bsky.social · Jan 31

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

MOLPIPx: an end-to-end differentiable package for permutationally invariant polynomials in Python and Rust

In this work, we present MOLPIPx, a versatile library designed to seamlessly integrate Permutationally Invariant Polynomials (PIPs) with modern machine learning frameworks, enabling the efficient deve...

arxiv.org

Reposted by Rodrigo A. Vargas-Hdz

Vianey Leos Barajas @vianeylb.bsky.social · Jan 31

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. 🧪

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Rodrigo A. Vargas-Hdz @rovargash.bsky.social · Jan 21

No table was burned during this demo :)
#chemistry

Reposted by Rodrigo A. Vargas-Hdz

Patrick Kidger @patrickkidger.bsky.social · Jan 21

✨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]

Bioinformatician - Protein Science

THIS IS CRADLE Proteins are the molecular machines of life, used for many therapeutic, diagnostic, chemical, agricultural and food applications. Designing and optimizing proteins takes a lot of exper...

jobs.ashbyhq.com

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Reposted by Rodrigo A. Vargas-Hdz

Randall Munroe @xkcd.com · Jan 21

Chemical Formulas xkcd.com/3040

350 2.1K 26K

Rodrigo A. Vargas-Hdz @rovargash.bsky.social · Jan 17

Hola :)

Rodrigo A. Vargas-Hdz @rovargash.bsky.social · Jan 14

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