Gerald Monard
@gmonard.bsky.social
Computational Chemistry & High-Performance Computing.
Former Professor & HPC Center Director.
Now Azure Quantum Engineer.
Views are my own.
Former Professor & HPC Center Director.
Now Azure Quantum Engineer.
Views are my own.
Reposted by Gerald Monard
Are you going to be at #SC25? Want to connect with a large subset of the #HPC community with one click? The #HPC starter pack is what you need! bsky.app/starter-pack...
bsky.app
November 10, 2025 at 7:51 PM
Are you going to be at #SC25? Want to connect with a large subset of the #HPC community with one click? The #HPC starter pack is what you need! bsky.app/starter-pack...
Pretty sure it would translate to French Universities the same way.
"Do Universities Investing In Technology Transfer Via Patenting Lose Money?"
This study reaches a conclusion I've believed to be true since seeing how tech transfer offices work. The paper calls for closing tech transfer offices and instead open sourcing all innovations.
ttb.sk/clanky/do-un...
This study reaches a conclusion I've believed to be true since seeing how tech transfer offices work. The paper calls for closing tech transfer offices and instead open sourcing all innovations.
ttb.sk/clanky/do-un...
September 14, 2025 at 10:49 PM
Pretty sure it would translate to French Universities the same way.
Reposted by Gerald Monard
Dissecting the NVIDIA Blackwell Architecture with Microbenchmarks
#CUDA #PTX #HPC #Performance #Benchmarking
hgpu.org?p=30053
#CUDA #PTX #HPC #Performance #Benchmarking
hgpu.org?p=30053
Dissecting the NVIDIA Blackwell Architecture with Microbenchmarks
The rapid development in scientific research provides a need for more compute power, which is partly being solved by GPUs. This paper presents a microarchitectural analysis of the modern NVIDIA Bla…
hgpu.org
July 20, 2025 at 4:01 PM
Dissecting the NVIDIA Blackwell Architecture with Microbenchmarks
#CUDA #PTX #HPC #Performance #Benchmarking
hgpu.org?p=30053
#CUDA #PTX #HPC #Performance #Benchmarking
hgpu.org?p=30053
Reposted by Gerald Monard
PM6-ML, our semiempirical quantum-mechanical #CompChem method with machine learning correction (see paper: pubs.acs.org/doi/10.1021/...), is now also available as an Atomic Simulation Environment (ASE) calculator.
github.com/Honza-R/PM6-...
github.com/Honza-R/PM6-...
July 15, 2025 at 11:16 AM
PM6-ML, our semiempirical quantum-mechanical #CompChem method with machine learning correction (see paper: pubs.acs.org/doi/10.1021/...), is now also available as an Atomic Simulation Environment (ASE) calculator.
github.com/Honza-R/PM6-...
github.com/Honza-R/PM6-...
Reposted by Gerald Monard
Exclusive: An international scientific competition widely credited with spurring the development of artificial intelligence for biology appears to be on its deathbed. scim.ag/44ukS90
Exclusive: Famed protein structure competition nears end as NIH grant money runs out
Agency silent on funding renewal for contest that inspired creation of AIs that predicted how proteins would fold
scim.ag
July 2, 2025 at 10:00 PM
Exclusive: An international scientific competition widely credited with spurring the development of artificial intelligence for biology appears to be on its deathbed. scim.ag/44ukS90
Reposted by Gerald Monard
Do you run biomolecular simulations on #HPC? Rob Welch's write-up "Engineering Supercomputing Platforms for Biomolecular Applications" describes his experiences on various HPC testbeds as part of the ExaBioSim #ExCALIBUR project and is a must-read!: arxiv.org/abs/2506.15585
Engineering Supercomputing Platforms for Biomolecular Applications
A range of computational biology software (GROMACS, AMBER, NAMD, LAMMPS, OpenMM, Psi4 and RELION) was benchmarked on a representative selection of HPC hardware, including AMD EPYC 7742 CPU nodes, NVID...
arxiv.org
June 19, 2025 at 5:16 PM
Do you run biomolecular simulations on #HPC? Rob Welch's write-up "Engineering Supercomputing Platforms for Biomolecular Applications" describes his experiences on various HPC testbeds as part of the ExaBioSim #ExCALIBUR project and is a must-read!: arxiv.org/abs/2506.15585
Cornelis is back on track with Omni-Path. It's cool to see this. This article outlines the consequences of having different numbers of ports per switch in building large clusters. It's not because one switch is cheaper than the full set for a complete (non-blocking) network is!
Omni-Path is back on the AI and HPC menu in a new challenge to Nvidia's InfiniBand
Omni-Path is back on the AI and HPC menu in a new challenge to Nvidia's InfiniBand
After a five-year hiatus, Cornelis' interconnect returns at 400Gbps, with Ethernet support next
Five years after Intel spun off its Omni-Path interconnect tech into Cornelis Networks, its 400Gbps CN5000 line of switches and NICs is finally ready to do battle with its long-time rival, Nvidia's InfiniBand.…
dlvr.it
June 9, 2025 at 11:03 PM
Cornelis is back on track with Omni-Path. It's cool to see this. This article outlines the consequences of having different numbers of ports per switch in building large clusters. It's not because one switch is cheaper than the full set for a complete (non-blocking) network is!
Reposted by Gerald Monard
ChatGPT can now not only write, but also execute, RDKit code
www.linkedin.com/posts/nichol... #compchem
www.linkedin.com/posts/nichol... #compchem
ChatGPT can now use RDKit! | Nicholas Runcie | 15 comments
🔥 Blog Post 🔥 ChatGPT now has access to RDKit. You can ask the models to write and execute cheminformatics code directly in the chat. I have briefly played with these models, and my highlights are:
...
www.linkedin.com
June 5, 2025 at 5:40 AM
ChatGPT can now not only write, but also execute, RDKit code
www.linkedin.com/posts/nichol... #compchem
www.linkedin.com/posts/nichol... #compchem
Reposted by Gerald Monard
This week I have updated and revised an old blog post showing how to perform extended Hueckel calculations with the #RDKit. This is a fun one for me because it involves work I did back in grad school. :-)
greglandrum.github.io/rdkit-blog/p...
greglandrum.github.io/rdkit-blog/p...
Doing extended Hueckel calculations with the RDKit – RDKit blog
Including an exploration of charge variability across conformers
greglandrum.github.io
June 1, 2025 at 6:22 AM
This week I have updated and revised an old blog post showing how to perform extended Hueckel calculations with the #RDKit. This is a fun one for me because it involves work I did back in grad school. :-)
greglandrum.github.io/rdkit-blog/p...
greglandrum.github.io/rdkit-blog/p...
Reposted by Gerald Monard
Periodic offer: If you’re interested in careers in high performance computing or machine learning infra, I’m always happy to chat. Especially if you’re dealing with a recent layoff.
That’s not the same as a guarantee my thoughts will be useful! 😅 But still, happy to help where I can.
That’s not the same as a guarantee my thoughts will be useful! 😅 But still, happy to help where I can.
May 27, 2025 at 12:45 AM
Periodic offer: If you’re interested in careers in high performance computing or machine learning infra, I’m always happy to chat. Especially if you’re dealing with a recent layoff.
That’s not the same as a guarantee my thoughts will be useful! 😅 But still, happy to help where I can.
That’s not the same as a guarantee my thoughts will be useful! 😅 But still, happy to help where I can.
Reposted by Gerald Monard
International workshop on RISC-V for HPC (RISCV-HPC) at SC25
Important dates
riscv.epcc.ed.ac.uk
May 21, 2025 at 1:34 AM
Reposted by Gerald Monard
Microsoft Discovery helped discover a novel coolant for immersion cooling of data centers in approximately 200 hours — a process that traditionally would have taken months or years
venturebeat.com/ai/microsoft...
#AI #HPC
venturebeat.com/ai/microsoft...
#AI #HPC
Microsoft just launched an AI that discovered a new chemical in 200 hours instead of years
Microsoft launches Discovery platform that uses agentic AI to compress years of scientific research into days, transforming R&D across pharmaceuticals, materials science, and semiconductor industries.
venturebeat.com
May 20, 2025 at 4:40 AM
Microsoft Discovery helped discover a novel coolant for immersion cooling of data centers in approximately 200 hours — a process that traditionally would have taken months or years
venturebeat.com/ai/microsoft...
#AI #HPC
venturebeat.com/ai/microsoft...
#AI #HPC
Reposted by Gerald Monard
Long & windy road of academic publishing! Few journal rejections and two years (!!!) after preprint, AIMNet2 paper was just published @chemsocrev.rsc.org With 69 citations to it as of now, it's immediately part of 2025 HOT🌶️ Article collection. pubs.rsc.org/en/content/a... #chemsky #compchem
April 29, 2025 at 5:54 PM
Long & windy road of academic publishing! Few journal rejections and two years (!!!) after preprint, AIMNet2 paper was just published @chemsocrev.rsc.org With 69 citations to it as of now, it's immediately part of 2025 HOT🌶️ Article collection. pubs.rsc.org/en/content/a... #chemsky #compchem
Reposted by Gerald Monard
Also, and I realize this is specialized information, but: the earth is round, not flat.
Kind of amazing, though not really, that DOD's #1 rocket contractor: A) doesn't understand the jet stream and B) doesn't understand closed airspace over military ranges in NV
February 26, 2025 at 2:19 PM
Also, and I realize this is specialized information, but: the earth is round, not flat.
Reposted by Gerald Monard
Reposted by Gerald Monard
The news cycle right now - even just for science & higher ed - is overwhelming. We have to do it, but fortunately, we don’t have to do it alone.
My team is focused on tracking what’s happening to research funding, jobs & salaries, shared datasets, university responses & safety of our communities
My team is focused on tracking what’s happening to research funding, jobs & salaries, shared datasets, university responses & safety of our communities
February 1, 2025 at 3:59 PM
The news cycle right now - even just for science & higher ed - is overwhelming. We have to do it, but fortunately, we don’t have to do it alone.
My team is focused on tracking what’s happening to research funding, jobs & salaries, shared datasets, university responses & safety of our communities
My team is focused on tracking what’s happening to research funding, jobs & salaries, shared datasets, university responses & safety of our communities
Reposted by Gerald Monard
#GFN2-xTB disrupted my #compchem workflows because it's 1000x faster than #DFT and general. Unfortunately, this comes at the cost of limited accuracy, but this is a choice. Any method can have only 2 of these 3: Accuracy (few kcal/mol), speed, and/or generality (applicable across chemical space) (1)
December 26, 2024 at 10:36 AM
#GFN2-xTB disrupted my #compchem workflows because it's 1000x faster than #DFT and general. Unfortunately, this comes at the cost of limited accuracy, but this is a choice. Any method can have only 2 of these 3: Accuracy (few kcal/mol), speed, and/or generality (applicable across chemical space) (1)
Reposted by Gerald Monard
Microsoft says its new data centers will use a closed-loop cooling system that requires no fresh water, shifting away from evaporative cooling designs. New projects in Phoenix and Mt Pleasant, Wisconsin, will pilot zero-water evaporated designs in 2026. www.microsoft.com/en-us/micros...
December 9, 2024 at 9:24 PM
Microsoft says its new data centers will use a closed-loop cooling system that requires no fresh water, shifting away from evaporative cooling designs. New projects in Phoenix and Mt Pleasant, Wisconsin, will pilot zero-water evaporated designs in 2026. www.microsoft.com/en-us/micros...
Reposted by Gerald Monard
For colleagues who knew him, from the international community of adsorption, porous materials, thermodynamics and molecular simulation: Prof. Alain Fuchs (1953–2024) has passed away last week-end.
psl.eu/en/news/prof...
psl.eu/en/news/prof...
December 10, 2024 at 11:09 AM
For colleagues who knew him, from the international community of adsorption, porous materials, thermodynamics and molecular simulation: Prof. Alain Fuchs (1953–2024) has passed away last week-end.
psl.eu/en/news/prof...
psl.eu/en/news/prof...
Reposted by Gerald Monard
There are 1 key things to learn about programming in C - the first is pointers - and the second is counting from 0
November 27, 2024 at 7:53 PM
There are 1 key things to learn about programming in C - the first is pointers - and the second is counting from 0
Reposted by Gerald Monard
Academics wanting to 'verify' their Bluesky profile as genuine might give an ORCID identifier in their profile and link back to their Bluesky profile from ORCID.
#AcademicSky
#AcademicSky
November 21, 2024 at 9:13 AM
Academics wanting to 'verify' their Bluesky profile as genuine might give an ORCID identifier in their profile and link back to their Bluesky profile from ORCID.
#AcademicSky
#AcademicSky
Reposted by Gerald Monard
🏆 Congrats to the team behind the project "Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials" for winning the prestigious Gordon Bell Prize at #SC24!
@nersc.bsky.social is proud to have supported this exciting work.
@nersc.bsky.social is proud to have supported this exciting work.
November 21, 2024 at 6:47 PM
🏆 Congrats to the team behind the project "Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials" for winning the prestigious Gordon Bell Prize at #SC24!
@nersc.bsky.social is proud to have supported this exciting work.
@nersc.bsky.social is proud to have supported this exciting work.
Reposted by Gerald Monard
November 21, 2024 at 1:24 AM
Very interesting panel on Risc-V at #SC24. Lots of potentials for this (new) kind of processors. Lots of energy around it too 😊. I'll look forward to compiling, testing, and benchmarking chemistry software on it.
November 20, 2024 at 7:53 PM
Very interesting panel on Risc-V at #SC24. Lots of potentials for this (new) kind of processors. Lots of energy around it too 😊. I'll look forward to compiling, testing, and benchmarking chemistry software on it.