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Reposted by Jean-Philip Piquemal

Alán Aspuru-Guzik @aspuru.bsky.social · 2d

Some non-MOF content today to clean your palate.

Want 70x fast, 2x accurate Hessians for any equivariant machine learning force field? We got you!

#compchemsky #chemsky #machinelearning #mlff

The Matter Lab @thematterlab.bsky.social · 2d

What do transition state search, geometry relaxation, zero point energy corrections, and extrema classification have in common? They all require Hessians!

The problem is, accurate Hessians are really expensive, even with MLIPs. We say, just shoot 'em from the HIP! 🤠
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Reposted by Jean-Philip Piquemal

Paola Gori Giorgi @paolagorigiorgi.bsky.social · 1d

Skala is now available to everyone!
Why are we releasing it? Because we’re not just aiming to publish a cool paper — we’re on a mission to bring DFT to chemical accuracy using deep learning. And to make real progress, we need the community’s feedback.
#compchem

Microsoft Research @msftresearch.bsky.social · 1d

The wait is over! Microsoft Research is sharing Skala, the new exchange-correlation functional, marking a major milestone in the accuracy/cost trade-off in DFT. Help us learn from your testing so we can improve. Available on Azure AI Foundry and GitHub. msft.it/6016sFDLY

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Jean-Philip Piquemal @jppiquem.bsky.social · 1d

Happy to participate to the NAMD meeting @uchicagopress.bsky.social #compchem #compbio
www.ks.uiuc.edu/Research/namd/

NAMD - Scalable Molecular Dynamics

NAMD is a parallel molecular dynamics code for large biomolecular systems. NAMD is free with source code.

www.ks.uiuc.edu

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Jean-Philip Piquemal @jppiquem.bsky.social · 1d

#compchem #compbio New preprint: "𝐀𝐜𝐜𝐞𝐥𝐞𝐫𝐚𝐭𝐢𝐧𝐠 𝐌𝐨𝐥𝐞𝐜𝐮𝐥𝐚𝐫 𝐃𝐲𝐧𝐚𝐦𝐢𝐜𝐬 𝐒𝐢𝐦𝐮𝐥𝐚𝐭𝐢𝐨𝐧𝐬 𝐰𝐢𝐭𝐡 𝐅𝐨𝐮𝐧𝐝𝐚𝐭𝐢𝐨𝐧 𝐍𝐞𝐮𝐫𝐚𝐥 𝐍𝐞𝐭𝐰𝐨𝐫𝐤 𝐌𝐨𝐝𝐞𝐥𝐬 𝐮𝐬𝐢𝐧𝐠 𝐌𝐮𝐥𝐭𝐢𝐩𝐥𝐞 𝐓𝐢𝐦𝐞-𝐒𝐭𝐞𝐩 𝐚𝐧𝐝 𝐃𝐢𝐬𝐭𝐢𝐥𝐥𝐚𝐭𝐢𝐨𝐧" in link with our #FeNNix-Bio1 foundation #machinelearning model.

👉 Check it out: arxiv.org/abs/2510.06562

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Jean-Philip Piquemal @jppiquem.bsky.social · 2d

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

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Jean-Philip Piquemal @jppiquem.bsky.social · 6d

#compchem Good read: Origin-Dependence of Dipole Moments of Charged Proteins: Theoretical Foundations and Implications, Revisited onlinelibrary.wiley.com/doi/10.1002/...

Origin‐Dependence of Dipole Moments of Charged Proteins: Theoretical Foundations and Implications, Revisited

The dipole moment of a charged protein (ATP synthase (with Q = +18 e)) is made to annul or even to reverse its sign by simple coordinate transformations, emphasizing the non-physical nature of the di....

onlinelibrary.wiley.com

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Jean-Philip Piquemal @jppiquem.bsky.social · 6d

#compchem Good read: Machine learning accelerates Raman computations from molecular dynamics for materials science pubs.aip.org/aip/jcp/arti...

Machine learning accelerates Raman computations from molecular dynamics for materials science

Raman spectroscopy is a powerful experimental technique for characterizing molecules and materials that is used in many laboratories. First-principles theoretic

pubs.aip.org

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Jean-Philip Piquemal @jppiquem.bsky.social · 6d

The paper is #openaccess. You can also check the related blog @qubit-pharma.bsky.social :
blog.qubit-pharmaceuticals.com/blog/unlocki...

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Jean-Philip Piquemal @jppiquem.bsky.social · 6d

#HPC #supercomputing RIKEN CCS is developing #FugakuNEXT, a Zettascale-class successor to Fugaku with 10 times the performance, targeting a 40 MW power budget. Designed for HPC, AI, and hybrid quantum workloads, it is being built with Fujitsu and NVIDIA. www.hpcwire.com/2025/09/16/p...

Projecting RIKEN CCS’s Future State Across HPC, AI, and Quantum

The RIKEN Institute is Japan’s largest research center, with more than 3,000 researchers working in 13 scientific centers throughout the country. Several dozen of those researchers work at the RIKEN [...

www.hpcwire.com

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Jean-Philip Piquemal @jppiquem.bsky.social · 8d

𝐑𝐞𝐚𝐥-𝐒𝐩𝐚𝐜𝐞 𝐂𝐡𝐞𝐦𝐢𝐬𝐭𝐫𝐲 𝐨𝐧 𝐐𝐮𝐚𝐧𝐭𝐮𝐦 𝐂𝐨𝐦𝐩𝐮𝐭𝐞𝐫𝐬: 𝐀 𝐅𝐚𝐮𝐥𝐭-𝐓𝐨𝐥𝐞𝐫𝐚𝐧𝐭 𝐀𝐥𝐠𝐨𝐫𝐢𝐭𝐡𝐦 𝐰𝐢𝐭𝐡 𝐀𝐝𝐚𝐩𝐭𝐢𝐯𝐞 𝐆𝐫𝐢𝐝𝐬 𝐚𝐧𝐝 𝐓𝐫𝐚𝐧𝐬𝐜𝐨𝐫𝐫𝐞𝐥𝐚𝐭𝐞𝐝 𝐄𝐱𝐭𝐞𝐧𝐬𝐢𝐨𝐧
arxiv.org/abs/2507.20583

Real-Space Chemistry on Quantum Computers: A Fault-Tolerant Algorithm with Adaptive Grids and Transcorrelated Extension

First-quantized, real-space formulations of quantum chemistry on quantum computers are appealing: qubit count scales logarithmically with spatial resolution, and Coulomb operators achieve quadratic in...

arxiv.org

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Jean-Philip Piquemal @jppiquem.bsky.social · 8d

Thank you @pennylaneai.bsky.social for selecting our work in your "𝐓𝐨𝐩 𝐪𝐮𝐚𝐧𝐭𝐮𝐦 𝐚𝐥𝐠𝐨𝐫𝐢𝐭𝐡𝐦𝐬 𝐩𝐚𝐩𝐞𝐫𝐬 — 𝐒𝐮𝐦𝐦𝐞𝐫 2025 𝐞𝐝𝐢𝐭𝐢𝐨𝐧".
pennylane.ai/blog/2025/09...

👉 Check the paper (link in comment)

Top quantum algorithms papers — Summer 2025 edition | PennyLane Blog

We've selected our favourite papers from the third quarter of 2025. Read our takeaways from the top quantum algorithms papers that we admire and that have been influential to our research.

pennylane.ai

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Jean-Philip Piquemal @jppiquem.bsky.social · 9d

#compchem #compbio Happy to be part of this new paper just published in @commsbio.nature.com : "Targeting RNA with Small Molecules using State-of-the-Art Methods Provides Highly Predictive Affinities of Riboswitch Inhibitors."
www.nature.com/articles/s42...
@qubit-pharma.bsky.social

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Jean-Philip Piquemal @jppiquem.bsky.social · 12d

#HPC #AI Nvidia Preps for ‘Massive Context’ AI Inference Workloads with New GPU, Rubin CPX www.hpcwire.com/2025/09/11/n...

Nvidia Preps for ‘Massive Context’ AI Inference Workloads with New GPU, Rubin CPX

Nvidia unveiled a new GPU this week designed to push the limits on “massive-context” AI inference workloads. Ian Buck, the company’s vice president and general manger of hyperscale and HPC, […]

www.hpcwire.com

Jean-Philip Piquemal @jppiquem.bsky.social · 12d

#compchem Good read: Analog quantum simulation of coupled electron-nuclear dynamics in molecules pubs.rsc.org/en/content/a...

Analog quantum simulation of coupled electron-nuclear dynamics in molecules

Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation ei...

pubs.rsc.org

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Jean-Philip Piquemal @jppiquem.bsky.social · 12d

#compchem #compbio Good read: Martini 3 Limitations in Phospholipid Flip-Flop pubs.acs.org/doi/10.1021/...

Martini 3 Limitations in Phospholipid Flip-Flop

Phospholipid membranes serve as essential barriers in biological systems, and protein-mediated lipid flip-flop is a crucial process for lipid homeostasis in membranes, which is vital for various cellu...

pubs.acs.org

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Jean-Philip Piquemal @jppiquem.bsky.social · 12d

#compchem Good read: Toward Versatility: A Flexible Generalized Gradient Approximation Exchange Functional pubs.acs.org/doi/10.1021/...

Toward Versatility: A Flexible Generalized Gradient Approximation Exchange Functional

In a quest for a versatile generalized gradient approximation (GGA) functional, we have constructed a new flexible exchange (X) functional, named Ghosh-Oshi-Salahub (GOS), that unifies the thermochemi...

pubs.acs.org

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Reposted by Jean-Philip Piquemal

Marcel Swart 🟥 @marcelswart.bsky.social · 14d

doi.org/10.1002/qua....
#Cover of #IJQC, for Piet van Duijnen's last and final scientific article (doi.org/10.1002/qua....)

A great way to honor him

(Piet passed away in May 2024, www.marcelswart.eu/Piet/)

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Jean-Philip Piquemal @jppiquem.bsky.social · 20d

#compchem Good read: Understanding DFT Uncertainties for More Reliable Reactivity Predictions by Advancing the Analysis of Error Sources pubs.acs.org/doi/10.1021/...

Understanding DFT Uncertainties for More Reliable Reactivity Predictions by Advancing the Analysis of Error Sources

Decades of advancements and thousands of successful applications have contributed to the reliability of density functional theory (DFT) methods. Especially in main group chemistry, DFT predictions ten...

pubs.acs.org

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Jean-Philip Piquemal @jppiquem.bsky.social · 20d

#compchem #compbio Good read: Advances in unveiling water’s molecular mysteries doi.org/10.1063/5.02...

Advances in unveiling water’s molecular mysteries

Water shapes our blue planet, forms clouds, drives the climate, and is a unique solvent in chemistry, the “elixir of life” in biology, and a complex fluid with

doi.org

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Reposted by Jean-Philip Piquemal

CNRS @cnrs.fr · Sep 8

Pour réhabiliter les contributions des femmes à l’histoire des sciences, le CNRS participe à une commission visant l’inscription de 72 femmes scientifiques sur la Tour Eiffel 🗼. Explications par la coprésidente du comité parité-égalité du CNRS. 👇 #FemmesEnScience

Bientôt des femmes de sciences sur la Tour Eiffel

Pour réhabiliter les contributions des femmes à l’histoire des sciences, le CNRS participe à une commission visant l’inscription de 72 femmes scientifiques su

www.cnrs.fr

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Reposted by Jean-Philip Piquemal

Marcel Swart 🟥 @marcelswart.bsky.social · Sep 10

#chemjobs #compchem

Assistant Professorship in Theoretical Chemistry at University of Cambridge

www.ch.cam.ac.uk/job/52637

University Assistant Professor | Yusuf Hamied Department of Chemistry

Applications are invited for a University Assistant Professor to work in the area of theoretical chemistry, broadly defined, to be taken up in October 2026 (or earlier, by agreement). The successful a...

www.ch.cam.ac.uk

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Jean-Philip Piquemal @jppiquem.bsky.social · 27d

#compchem Good read: Levels of symmetry-adapted perturbation theory (SAPT). II. Convergence of interaction energy components doi.org/10.1063/5.02...

Levels of symmetry-adapted perturbation theory (SAPT). II. Convergence of interaction energy components

Symmetry-adapted perturbation theory (SAPT) is a valuable theoretical technique useful in quantifying intermolecular interaction energies in terms of four physi

doi.org

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Jean-Philip Piquemal @jppiquem.bsky.social · 27d

#compchem Good read: Tensor decomposed distinguishable cluster. I. Triples decomposition pubs.aip.org/aip/jcp/arti...

Tensor decomposed distinguishable cluster. I. Triples decomposition

We present a cost-reduced approach for the distinguishable cluster approximation to coupled cluster with singles, doubles, and iterative triples (DC-CCSDT) base

pubs.aip.org

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Reposted by Jean-Philip Piquemal

Sorbonne Université @sorbonne-universite.fr · 28d

Sorbonne Université ouvre ses portes pour les Journées européennes du patrimoine !

🎓 Le 20 septembre, partez à la découverte du campus de la Faculté des Sciences et Ingénierie et de ses trésors cachés. La Maison Poincaré vous sera également ouverte.

👉 Programme complet : https://swll.to/AHZoDQ

Quatre photos montrant des lieux de Sorbonne Université ouverts pendant les Journées européennes du patrimoine : la Tour Zamansky, la collection de zoologie, la Maison Poincaré et la Collection de minéraux.

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