Laboratoire de Chimie Théorique

#compchem #compchemsky Our paper in J. Phys. Chem. Lett.: "Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models using Multiple Time-Step and Distillation" made it to one of the covers! pubs.acs.org/doi/full/10....

🚀First paper published!
We introduce DMTS, a multi-time-step method for ML force fields
✔️×4 speed-up
✔️Accuracy preserved
✔️Generalizable to any ML potential
📄Link: pubs.acs.org/doi/full/10....
The preprint: arxiv.org/abs/2510.06562
@jppiquem.bsky.social
#MolecularDynamics #MachineLearning

Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models Using Multiple Time Steps and Distillation We present a distilled multi-time-step (DMTS) strategy to accelerate molecular dynamics simulations using foundation neural network models. DMTS uses a dual-level neural network, where the target accurate potential is coupled to a simpler but faster model obtained via a distillation process. The 3.5 Å cutoff distilled model is sufficient to capture the fast-varying forces, i.e., mainly bonded interactions, from the accurate potential, allowing its use in a reversible reference system propagator algorithm (RESPA)-like formalism. The approach conserves accuracy, preserving both static and dynamic properties, while enabling us to evaluate the costly model only every 3 to 6 fs depending on the system. Consequently, large simulation speedups over standard 1 fs integration are observed: nearly 4-fold in homogeneous systems and 3-fold in large solvated proteins through leveraging active learning for enhanced stability. Such a strategy is applicable to any neural network potential and reduces the performance gap with classical force fields.

#compchem #machinelearning
1st of the year in J. Phys. Chem. Lett.: "Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models using Multiple Time-Step and Distillation". pubs.acs.org/doi/full/10....
(see also the updated preprint: arxiv.org/abs/2510.06562)

2026 sera l'année du patrimoine à Sorbonne Université. Bonne année à toutes et tous ! 🎉🍾🙌

#BonneAnnée 🌟 Le #CNRS vous présente ses meilleurs vœux pour l'année 2026 !

#HappyNewYear 🌟 The French National Centre for Scientific Research (CNRS) wishes you the very best for 2026!

#hpc #supercomputing #machinelearning #compchem
New Grand Challenges @gencifrance.bsky.social report dedicated to the Jean Zay 4 machine at IDRIS. Our work on the FeNNix-Bio1 machine learning foundation model can be found on pages 22-25.
genci.fr/sites/defaul...

Energy and Real Space Characteristics of Non‐Covalent Interactions Across the Periodic Table Energy decomposition and electron density analyses reveal that hydrogen, pnictogen, and halogen bonds belong to a single continuum of non-covalent interactions. The NCI charge-to-volume ratio quantit...

#compchem Energy and Real Space Characteristics of Non-Covalent Interactions Across the Periodic Table (K. Zatpr, J. Contreras-Garcia) onlinelibrary.wiley.com/doi/full/10....

Solvent-dependent electronic dichotomy in zinc complexes with non-innocent ligands: divalent Zn(+II) vs. monovalent Zn(+I) forms The relative stabilities and the electronic structures of zinc complexes bearing non-innocent ligands, associated with various oxidation states, are examined in this computational study, with particul...

#compchem Solvent-dependent electronic dichotomy in zinc complexes with non-innocent ligands: divalent Zn(+II)vs. monovalent Zn(+I) forms (M. Le Roch, H. Gérard, S. Halbert collab A. Perez Luna, F. Chemla)
pubs.rsc.org/en/content/a...

Vibrational Strong and Ultrastrong Cocoupling in Optical Microcavities Under resonance conditions, vibrational strong and ultrastrong cocoupling can be realized in optical microcavities. Using mixed PC–DMF solutions, we demonstrate access to this regime by first tuning t...

#compchem Vibrational Strong and Ultrastrong Cocoupling in Optical Microcavities (R. Spezzia, collabs R. Vuilleumier, Y. Chen) pubs.acs.org/doi/10.1021/...

#compchem #compbio Last preprint of the year: "Fast, systematic and robust relative binding free energies for simple and complex transformations : dual-LAO".
arxiv.org/abs/2512.17624
Great work by N. Ansari. @qubit-pharma.bsky.social .
Another nice collab with J. Hénin.

Wishing you happy holidays. See you in 2026!!! #compchem

A Foundation Model for Accurate Atomistic Simulations in Drug Design While artificial intelligence has revolutionized the prediction of static protein structures, characterizing their dynamics and interactions with drug candidates remains a computational bottleneck. He...

You can also check the updated version of the preprint that includes a unified transformers architecture as well as the full computation of the Freesolv hydration free energies dataset etc... #compchem #compbio
doi.org/10.26434/che...

GitHub - FeNNol-tools/FeNNol-PMC: FeNNol Pretrained Models Collection FeNNol Pretrained Models Collection. Contribute to FeNNol-tools/FeNNol-PMC development by creating an account on GitHub.

💫 We just released the weights of the #FeNNixBio1 foundation machine learning model for drug design! 💫

Weights: github.com/FeNNol-tools...
FeNNol code: github.com/FeNNol-tools...
The models are distributed under the open source ASL license (non-commercial academic research). #compchem #compbio

#compchem #quantumcomputing
I’m thrilled to share this new preprint: "Practical protein-pocket hydration-site prediction for drug discovery on a quantum computer".
👉Check it out: arxiv.org/abs/2512.08390

Great collab with D. Loco (@qubit-pharma.bsky.social ), K. Barkemeyer & A. Carvalho (Q-CTRL)

Optimal Framework Constructs Lie-Algebra Generator Pools, Enabling Efficient Variational Quantum Eigensolvers For Chemistry Researchers have developed a new mathematical strategy that efficiently identifies the essential building blocks of complex systems, dramatically improving computational power for applications ranging...

Quantum Zeitgeist @superposition.bsky.social highlighted our recent preprint: "An Optimal Framework for Constructing Lie-Algebra Generator Pools: Application to Variational Quantum Eigensolvers for Chemistry" #quantumcomputing #compchem
quantumzeitgeist.com/variational-...

#compchem #compchemsky #quantumcomputing
New group preprint: "An Optimal Framework for Constructing Lie-Algebra Generator Pools: Application to Variational Quantum Eigensolvers for Chemistry."
👉Check it out: arxiv.org/abs/2511.22593
@piquemalgroup.bsky.social @qubit-pharma.bsky.social

#quantumcomputing Check our “Behind the paper” post on the @nature.com Physics community.

@qubit-pharma.bsky.social @sorbonne-universite.fr @cnrs.fr
communities.springernature.com/posts/quantu...

#compchem #quantumcomputing
New paper published @natcomms.nature.com
"Quantum Speedup for Nonreversible Markov Chains".
👉Check it out #openaccess.
Congrats to B. Claudon and another maths/chemistry collaboration with P. Monmarché.
www.nature.com/articles/s41...

IP2CT 2025 meeting: An astrochemical journey from low to high temperatures in the laboratory and in space - 28 nov. 2025
ip2ct-astro.sciencesconf.org

From Methane to Nanodiamond Precursors in Water: Superacid‐like Condensation Pathways Under Extreme Conditions Under extreme pressure and temperature, superionic water acts as a strong superacid, catalyzing methane polycondensation through pentacoordinated carbonium ions (CH5+). This discovery reveals the non...

#compchem Just published @angewandtechemie.bsky.social: From Methane to Nanodiamond Precursors in Water: Superacid-like Condensation Pathways Under Extreme Conditions (T. Thévenet, A. Markovits, F. Siro Brigiano; collabs: A. France-Lanord & S. Scandolo)
onlinelibrary.wiley.com/doi/10.1002/...

Supercalculateurs : droit au bit Depuis quelques années, on entend beaucoup parler de ”supercalculateurs”. Mais ces géants silencieux ont toujours fait partie de l’histoire de l’informatique, et la guerre de clochers à laquelle on as...

Un grand merci à @natachatriou.bsky.social pour nous avoir reçu dans l'émission #SciencesCQFD sur @franceculture.fr pour discuter des usages des supercalculateurs.

@sorbonne-universite.fr / @cnrs.fr
@qubit-pharma.bsky.social

www.radiofrance.fr/francecultur...

Invitation to send your abstract for the EuChemS Chemistry Congress before the end of the year by Peter Reinhardt from @lct-umr7616.bsky.social @euchems-histchem.bsky.social

Peter Reinhardt & Julien Pilmé @lct-umr7616.bsky.social, Pascal Larregaray @univbordeaux.bsky.social,Bruno Senjean & Pauline Colinet @icgmmontpellier.bsky.social on the round table giving advice for MCF & @cnrs.fr recruitment procedures #JTMS2025

Bastien Courbière from @lct-umr7616.bsky.social about new (& faster!) functionalities in @topchem2.bsky.social y.social supervised by @jpilme.bsky.social #JTMS2025

#compchem #machinelearning #quantumcomputing
We have several open positions & we are looking for:
- 2 postdocs in machine learning to work on foundation models (theoretical developments)
- 2 HPC engineers: quantum computing(1); ab initio computations and QM/MM (2)
Reach to me for more details.

#compchem New group preprint: "From Water Networks to Binding Affinities: Resolving Solvation Dynamics for Accurate Protein-Ligand Predictions"

👉Check it out: www.biorxiv.org/content/10.1...
Great work by M. Blazhynska.
#compbio #drugdesign