Laboratoire de Chimie Théorique
@lct-umr7616.bsky.social
The Laboratoire de Chimie Théorique (LCT) is a joint @sorbonne-universite.fr & @cnrs.fr Research Center (UMR 7616) dedicated to Theoretical & Computational Chemistry (Paris, France). #compchem #compchemsky #chemsky
🔔Welcome to Issue 14! Please read the Outside Front Cover article: Dynamic covalent switching between a 1,1′-ruthenocene macrocycle and a ruthenocenophane through a transimination reaction by Max Roemer, Han Vinh Huynh 𝘦𝘵 𝘢𝘭. #Free_to_read 🔗 doi.org/10.1039/d6qi...
New paper (and cover!) in Inorganic Chemistry Frontiers: 𝐃𝐲𝐧𝐚𝐦𝐢𝐜 𝐜𝐨𝐯𝐚𝐥𝐞𝐧𝐭 𝐬𝐰𝐢𝐭𝐜𝐡𝐢𝐧𝐠 𝐛𝐞𝐭𝐰𝐞𝐞𝐧 𝐚 1,1′-𝐫𝐮𝐭𝐡𝐞𝐧𝐨𝐜𝐞𝐧𝐞 𝐦𝐚𝐜𝐫𝐨𝐜𝐲𝐜𝐥𝐞 𝐚𝐧𝐝 𝐚 𝐫𝐮𝐭𝐡𝐞𝐧𝐨𝐜𝐞𝐧𝐨𝐩𝐡𝐚𝐧𝐞 𝐭𝐡𝐫𝐨𝐮𝐠𝐡 𝐚 𝐭𝐫𝐚𝐧𝐬𝐢𝐦𝐢𝐧𝐚𝐭𝐢𝐨𝐧 𝐫𝐞𝐚𝐜𝐭𝐢𝐨𝐧. Check it out: pubs.rsc.org/qi/article/1... Max Roemer, Gilles Frison, Han Vinh Huynh #compchem
Now in final form and #openaccess. "Quantum circuits for the Metropolis–Hastings algorithm" #quantumcomputing iopscience.iop.org/article/10.1...
Jean-Philip Piquemal@jppiquem.bsky.social · last mo.Finally out in J. Phys. A: Math. Theor.: "Quantum Circuits for the Metropolis-Hastings Algorithm" With these quantum walks, the end-to-end quadratic speedup holds for MH Markov Chain Monte-Carlo simulations. Stellar work by B. Claudon. #quantumcomputing #compchem iopscience.iop.org/article/10.1...
Finally out in J. Phys. A: Math. Theor.: "Quantum Circuits for the Metropolis-Hastings Algorithm" With these quantum walks, the end-to-end quadratic speedup holds for MH Markov Chain Monte-Carlo simulations. Stellar work by B. Claudon. #quantumcomputing #compchem iopscience.iop.org/article/10.1...
Quantum circuits for the Metropolis-Hastings algorithm
Quantum circuits for the Metropolis-Hastings algorithm, Claudon, Baptiste, Rodenas Ruiz, Pablo, Piquemal, Jean-Philip, Monmarché, Pierre
iopscience.iop.org
Final workshop of our Extreme-scale Mathematically-based Computational Chemistry (EMC2) @erc.europa.eu Synergy project in Roscoff. #ERCSyG #compchem #compchemsky #appliedmathematics #HPC #supercomputing #machinelearning #quantumcomputing Stay tuned for the next steps!
I am deeply honored & thrilled to have been elected Vice President (& future 2028 President) of the 𝐈𝐧𝐭𝐞𝐫𝐧𝐚𝐭𝐢𝐨𝐧𝐚𝐥 𝐒𝐨𝐜𝐢𝐞𝐭𝐲 𝐨𝐟 𝐐𝐮𝐚𝐧𝐭𝐮𝐦 𝐁𝐢𝐨𝐥𝐨𝐠𝐲 𝐚𝐧𝐝 𝐏𝐡𝐚𝐫𝐦𝐚𝐜𝐨𝐥𝐨𝐠𝐲 #ISQPB I look forward to serving this vibrant community of computational scientists #compchem #compbio #machinelearning #biophysics isqbp.org
The International Society of Quantum Biology and Pharmacology – Organization of computational chemists and biophysicists.
The International Society of Quantum Biology and Pharmacology The ISQBP is a society founded in 1970 to provide a forum for chemists, pharmacologists, and biologists to discuss and extend the impact...
isqbp.org
#compchem #compbio New group paper in JCTC: "Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Nonconservative Forces". No fine-tuning, easier to implement, high accuracy & maximum efficiency. @qubit-pharma.bsky.social pubs.acs.org/doi/10.1021/...
That's a wrap! The 2026 Tinker Developer Meeting returned to Paris, hosted at @sorbonne-universite.fr . Following the tradition of our previous scientific gatherings, this year's meeting highlighted exciting advances in #moleculardynamics & #machinelearning. wiki.lct.jussieu.fr/workshop/ind...
#compchem #compbio Yesterday was the first day of the 8th Tinker developer meeting. First talk by Sameer Varma (Univ. of South Florida) : "Advances and challenges in force fields for describing charged species in solution " wiki.lct.jussieu.fr/workshop/ind...
Congrats to Baptiste Claudon who succesfully defended his PhD Thesis: "Quantum Algorithms and Circuits for Nonreversible Markov Chain Mixing". #quantumcomputing #compchem
Just out: Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations
Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations
Communications Chemistry, Published online: 08 May 2026; doi:10.1038/s42004-026-02022-6Relative Binding Free Energy (RBFE) calculations are essential for drug discovery but are often hindered by high computational costs and limited reliability for complex transformations. Here, the authors introduce the Dual-LAO framework integrating Lambda-ABF-OPES, dual topology, and dual-DBC restraints, that accelerates RBFE calculations by 15 to 30 times, maintains high accuracy and tackles previously prohibitive molecular changes.
dlvr.it
New paper with the @qubit-pharma.bsky.social team led by Narjes Ansari, just published @commschem.nature.com : "Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations". #compchem #compchemsky #compbio www.nature.com/articles/s42...
Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations - Communications Chemistry
Relative Binding Free Energy (RBFE) calculations are essential for drug discovery but are often hindered by high computational costs and limited reliability for complex transformations. Here, the auth...
nature.com
New group preprint: "Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Non-Conservative Forces". Great work by N. Gouraud. arxiv.org/abs/2602.14975
#compchem Computational Experiments Probing the Adaptability of the [NCCH2]− Electronic Structure to Various Bonding Environments. (J. Rio, H. Gérard, collab; J.F. Brière) chemistry-europe.onlinelibrary.wiley.com/doi/full/10....
Computational Experiments Probing the Adaptability of the [NCCH2]− Electronic Structure to Various Bonding Environments
Metalated nitriles are organometallic chameleons in solution, existing as a structural duality of N- and C-metalated species exhibiting specific reactivities. With density functional theory (DFT) cal...
chemistry-europe.onlinelibrary.wiley.com
#compchem A Coupled-Trajectory Strategy for Decoherence, Frustrated Hops and Internal Consistency in Surface Hopping (F. Agostini) pubs.acs.org/doi/abs/10.1...
A Coupled-Trajectory Strategy for Decoherence, Frustrated Hops and Internal Consistency in Surface Hopping
In this work, we discuss decoherence, frustrated hops and internal consistency in surface-hopping-based methodologies. We demonstrate that moving away from an independent-trajectory picture is the str...
pubs.acs.org
#compchem Noncovalent Interactions in Solvated Proteins and Protein Crystals Studied with the Fragment Molecular Orbital (K. J. Zator, J. Contreras-Garcia, collab: D. Fedorov) pubs.acs.org/doi/abs/10.1...
Noncovalent Interactions in Solvated Proteins and Protein Crystals Studied with the Fragment Molecular Orbital Method
A new formulation of the many-body expansion of the electron density expressed in terms of the wave function data is developed in the framework of the fragment molecular orbital (FMO) method for the p...
pubs.acs.org
#compchem Towards an absolute aromaticity scale from localization-delocalization matrix approach (J. Pilmé/R Spezia) link.springer.com/article/10.1...
Towards an absolute aromaticity scale from localization-delocalization matrix approach - Structural Chemistry
Aromaticity is one of the most emblematic concepts in chemistry, with benzene as its archetypal molecule, whose structural features are found in a wide variety of compounds. However, the definition of...
link.springer.com
#compchem #machinelearning #quantumcomputing #compbio New preprint: "The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery". @qubit-pharma.bsky.social arxiv.org/abs/2603.17790
New #quantumcomputing group preprint in collaboration with @qubit-pharma.bsky.social and CERFACS: "Logarithmic-depth quantum state preparation of polynomials" arxiv.org/abs/2603.16527
Logarithmic-depth quantum state preparation of polynomials
Quantum state preparation is a central primitive in many quantum algorithms, yet it is generally resource intensive, with efficient constructions known only for structured families of states. This wor...
arxiv.org
#compchem #compchemsky An initiative towards better representation in high-pressure research (J. Contreras-García) www.nature.com/articles/s41...
An initiative towards better representation in high-pressure research - Nature Physics
Women in High Pressure, a community tackling gender imbalance in high-pressure research, is driving inclusion, visibility and systemic change — so every scientist can thrive, even under pressure.
nature.com
#quantumcomputing New preprint: "Experimental Realization of the Markov Chain Monte Carlo Algorithm on a Quantum Computer". We experimentally encoded & accurately ran a quantum MCMC on the H2 & Helios quantum computers. @qubit-pharma.bsky.social @quantumlah.bsky.social arxiv.org/abs/2603.08395
#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....
Jean-Philip Piquemal@jppiquem.bsky.social · 7mo ago#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)
🚀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
#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)
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.
pubs.acs.org
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...
#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....
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...
onlinelibrary.wiley.com
