Rodrigo A. Vargas-Hdz
@rovargash.bsky.social
PhysChem + ML | Assistant Prof. at McMasterU
| 🇲🇽 emigrant living in 🇨🇦 | Amateur cyclist on weekends | views my own
https://chemai-lab.com/
| 🇲🇽 emigrant living in 🇨🇦 | Amateur cyclist on weekends | views my own
https://chemai-lab.com/
Pinned
#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...
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...
Reposted by Rodrigo A. Vargas-Hdz
🔥 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
“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
Spectral Analysis of Molecular Kernels: When Richer Features Do Not Guarantee Better Generalization
Understanding the spectral properties of kernels offers a principled perspective on generalization and representation quality. While deep models achieve state-of-the-art accuracy in molecular property...
arxiv.org
October 17, 2025 at 1:43 AM
🔥 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
“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
“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
Spectral Analysis of Molecular Kernels: When Richer Features Do Not Guarantee Better Generalization
Understanding the spectral properties of kernels offers a principled perspective on generalization and representation quality. While deep models achieve state-of-the-art accuracy in molecular property...
arxiv.org
October 17, 2025 at 1:43 AM
🔥 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
“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.
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
September 30, 2025 at 1:45 PM
🚨 New paper accepted at #NeurIPS2025 #ML4Phys!
We propose Meta-Learning Fourier Neural Operators to approximate inverse Hessians for variational data assimilation.
We propose Meta-Learning Fourier Neural Operators to approximate inverse Hessians for variational data assimilation.
Reposted by Rodrigo A. Vargas-Hdz
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
Discrete Flow-Based Generative Models for Measurement Optimization in Quantum Computing
https://arxiv.org/abs/2509.15486
September 22, 2025 at 6:54 AM
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
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
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
September 22, 2025 at 1:21 PM
🚨 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
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
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
August 11, 2025 at 5:08 PM
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
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
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
July 3, 2025 at 11:01 AM
🚀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
BayesOpt enabled the optimization of a 41-parameter CG model without traditional heuristics or task decomposition.
arxiv.org/abs/2506.22533
#compchem #AI4Science #machinelearning
Reposted by Rodrigo A. Vargas-Hdz
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!
June 9, 2025 at 4:00 PM
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!!
From a NEURIPS poster discussion to being invited to his PhD exam!!
April 29, 2025 at 3:37 PM
Congratulations to the new PhD @guillemsimeon.bsky.social !!
From a NEURIPS poster discussion to being invited to his PhD exam!!
From a NEURIPS poster discussion to being invited to his PhD exam!!
Reposted by Rodrigo A. Vargas-Hdz
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
April 24, 2025 at 1:14 AM
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??
April 14, 2025 at 3:35 PM
Happy Quantum Day??
:)
#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
March 3, 2025 at 1:20 PM
:)
Claro que tengo un poco de nervios de mi plática mañana!
Pero tmb ando bn emocionado!!! :)
Pero tmb ando bn emocionado!!! :)
February 21, 2025 at 4:00 AM
Claro que tengo un poco de nervios de mi plática mañana!
Pero tmb ando bn emocionado!!! :)
Pero tmb ando bn emocionado!!! :)
El próximo viernes en el Instituto de Física en mi amada UNAM!!
February 14, 2025 at 10:48 PM
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
📜: 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
January 31, 2025 at 7:16 PM
🎉🪅Congrats to Asma and Manuel for getting MOLPIPx accepted in JChemPhys!!
📜: arxiv.org/abs/2411.17011
🖥️: github.com/ChemAI-Lab/m...
#compchem
📜: arxiv.org/abs/2411.17011
🖥️: github.com/ChemAI-Lab/m...
#compchem
Reposted by Rodrigo A. Vargas-Hdz
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. 🧪
We combine Gaussian processes + hidden Markov models to efficiently detect stellar flares in one modelling step. 🧪
January 31, 2025 at 2:26 AM
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. 🧪
We combine Gaussian processes + hidden Markov models to efficiently detect stellar flares in one modelling step. 🧪
No table was burned during this demo :)
#chemistry
#chemistry
January 21, 2025 at 8:07 PM
No table was burned during this demo :)
#chemistry
#chemistry
Reposted by Rodrigo A. Vargas-Hdz
✨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]
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
January 21, 2025 at 10:33 AM
✨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]
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]
Reposted by Rodrigo A. Vargas-Hdz
Sometimes I’m allowed to blew up things in my job!
#chemistry
#chemistry
January 14, 2025 at 8:30 PM
Sometimes I’m allowed to blew up things in my job!
#chemistry
#chemistry
The first lecture in front of 300ish students is always a humbling experience!!
January 6, 2025 at 7:07 PM
The first lecture in front of 300ish students is always a humbling experience!!
December 30, 2024 at 10:11 PM
Reposted by Rodrigo A. Vargas-Hdz
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
#NeurIPS2024 #ml4ps2024 #ml4phys #compchem
December 15, 2024 at 10:51 PM
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
#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
📃 doi.org/10.48550/arXiv…
@ishume94
December 15, 2024 at 5:28 PM
🚨 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
📃 doi.org/10.48550/arXiv…
@ishume94