Isaac Huidobro Meezs
@ishume.bsky.social
🇲🇽 in 🇨🇦. Theoretical chemist. Interested in Quantum (Non-adiabatic) Dynamics, Quantum Computing, Machine Learning and Electronic Structure.
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
Our project introduces generative derandomized classical shadows to reduce measurement costs by learning better unitary sampling. Excited to share results soon!
tinyurl.com/hkxamfz4
"Quantum measurements efficiency without accuracy loss: Isaac Huidobro Meezs' research" | SandboxAQ posted on the topic | LinkedIn
“How can we make quantum measurements more efficient without sacrificing accuracy?” Isaac Huidobro Meezs is diving into this research question at McMaster University in Canada.
Isaac was drawn to hi...
tinyurl.com
November 21, 2025 at 8:42 PM
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
Our project introduces generative derandomized classical shadows to reduce measurement costs by learning better unitary sampling. Excited to share results soon!
tinyurl.com/hkxamfz4
Reposted by Isaac Huidobro Meezs
Reposted by Isaac Huidobro Meezs
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/...
Read the collection: pubs.rsc.org/en/journals/...
November 20, 2025 at 5:12 PM
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/...
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!
Grateful for the invitation and insightful discussions!
October 28, 2025 at 1:09 AM
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!
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.
🚨 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 1:44 PM
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.
Reposted by Isaac Huidobro Meezs
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
Reposted by Isaac Huidobro Meezs
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
May 14, 2025 at 8:52 PM
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
Reposted by Isaac Huidobro Meezs
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
El Agente calculates complex quantum chemistry calculations from natural language!
Please re-share with your network.
@thematterlab.bsky.social @uoft.bsky.social #nvidia
👋 🤖 Meet El Agente–an autonomous AI for performing computational chemistry, made by the Matter Lab @uoft.bsky.social. This #LLM-powered multi-agent system making computational chemistry more accessible will soon be available worldwide. Sign up 4 the launch: acceleration.utoronto.ca/news/meet-el...
May 6, 2025 at 2:20 PM
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
El Agente calculates complex quantum chemistry calculations from natural language!
Please re-share with your network.
@thematterlab.bsky.social @uoft.bsky.social #nvidia
Reposted by Isaac Huidobro Meezs
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
buff.ly/p1t6aF4
#ChemSky
Shedding light on thermally-activated delayed fluorescence
Thermally activated delayed fluorescence (TADF) is a hot research topic in view of its impressive applications in a wide variety of fields from organic LEDs to photodynamic therapy and metal-free…
doi.org
March 8, 2025 at 6:20 PM
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
buff.ly/p1t6aF4
#ChemSky
Reposted by Isaac Huidobro Meezs
Hurra!!!!!
FLOW. You know, the cute one with the cat. letterboxd.com/allicinema/f...
March 3, 2025 at 12:42 AM
Hurra!!!!!
Reposted by Isaac Huidobro Meezs
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...
A 3-Year PhD Studentship in Data-driven analysis of excited states in metal-organic frameworks at University College London on FindAPhD.com
PhD Project - A 3-Year PhD Studentship in Data-driven analysis of excited states in metal-organic frameworks at University College London, listed on FindAPhD.com
www.findaphd.com
December 20, 2024 at 2:13 PM
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...
Reposted by Isaac Huidobro Meezs
⚛️🧪
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
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
Measurements of the quantum geometric tensor in solids
Nature Physics - Experiments that directly probe the quantum geometric tensor in solids have not been reported. Now, the quantum metric and spin Berry curvature—dual components of the quantum...
rdcu.be
November 26, 2024 at 2:24 PM
⚛️🧪
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
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
Reposted by Isaac Huidobro Meezs
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.🧪
Here are the results of 4y testing the main methods: They're expensive, but they all do a good job in the predictions.🧪
Assessing Nonadiabatic Dynamics Methods in Long Timescales
Nonadiabatic dynamics simulations complement time-resolved experiments by revealing ultrafast excited-state mechanistic information in photochemical reactions. Understanding the relaxation mechanisms ...
doi.org
December 17, 2024 at 4:26 PM
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.🧪
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
#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
Great tutorials today!
December 10, 2024 at 11:51 PM
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
arxiv.org/abs/2410.16041
#compchem
December 10, 2024 at 11:05 PM
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
arxiv.org/abs/2410.16041
#compchem
Reposted by Isaac Huidobro Meezs
Maybe my favorite so far
March 3, 2024 at 2:31 PM
Maybe my favorite so far
Reposted by Isaac Huidobro Meezs
December 2, 2024 at 1:01 PM
Reposted by Isaac Huidobro Meezs
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
We got this idea after their cool work on improving Plug and Play with FM: arxiv.org/abs/2410.02423
November 27, 2024 at 9:00 AM
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
We got this idea after their cool work on improving Plug and Play with FM: arxiv.org/abs/2410.02423
Reposted by Isaac Huidobro Meezs
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 🧪🥽
November 28, 2024 at 10:42 AM
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
#compchemsky #chemsky #quantumcomputing #compchem
November 20, 2024 at 11:30 PM
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
#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
📝: 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
November 20, 2024 at 11:27 PM
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
📝: 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/...
[1] pubs.acs.org/doi/10.1021/...
[2] pubs.acs.org/doi/10.1021/...
Effect of Tunneling-Assisted Intersystem Crossing on the Magnetic Behavior of the Pt13 Cluster
We show the existence of a dynamic spin equilibrium introduced by intersystem crossing (ISC) between several spin multiplicity states in the Pt13 cluster. Employing weak-coupling transition probabilit...
pubs.acs.org
November 20, 2024 at 11:19 PM
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/...
[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/...
The Role of Bulkiness in Haptotropic Shifts of Metal–Cumulene Complexes
To correctly predict the direction of haptotropic shifts in metal–cumulene complexes, not only is the bulkiness of terminal groups important, but also the orientation of these groups with respect to ...
chemistry-europe.onlinelibrary.wiley.com
November 20, 2024 at 11:13 PM
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/...