For those who missed it, the Quantumzeitgeist post about our work quantumzeitgeist.com/quantum-walk...

Quantum Walks Speed Up Markov Chain Simulations

Szegedy’s quantum walk, offering a potentially quadratic acceleration to Metropolis-Hastings simulations, now benefits from a novel implementation.

quantumzeitgeist.com

Jean-Philip Piquemal@jppiquem.bsky.social · last wk.

Now in final form and #openaccess. "Quantum circuits for the Metropolis–Hastings algorithm" #quantumcomputing iopscience.iop.org/article/10.1...

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 · 3w ago

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

Glad to have presented our #FeNNix-Bio1 foundation #machinelearning model at the 2026 #Quitel in Coimbra, Portugal. A big thank to Sérgio Filipe Sousa for the invitation and the organization! Sorbonne Université / CNRS #compchem #drugdesign www.quitel2026.com

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!

Il parait que les gens ne vont pas trop voir "La Bataille de Gaulle". C'est pourtant un excellent film, rafraichissant en terme d'idéal dans cette période troublée. A voir absolument.

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

On my way to the 2026 International Society of Quantum Biology and Pharmacology (ISQBP) President's meeting in Cluj, Romania to present our latest results on the #FeNNix-Bio1 foundation #machinelearning model. #compchem #compbio isqbp2026.com

2026 ISQBP President’s Meeting

breaking barriers with the computational microscope

isqbp2026.com

VTX 2026 beta is out, previewed last week at the Tinker Developers meeting in @sorbonne-universite.fr features Real-time analytical SES, new GUI and Python bindings check it out at github.com/VTX-Molecula... @sguionni.bsky.social @maximemaria.bsky.social @jppiquem.bsky.social

Releases · VTX-Molecular-Visualization/VTX

High-performance molecular visualization software. Contribute to VTX-Molecular-Visualization/VTX development by creating an account on GitHub.

github.com

#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

#esr Surge in fake citations uncovered by audit of 2.5 million biomedical science papers. This happens not only in papers, also in reviews...I have been unable to find the papers requested by a reviewer in a recent report. For good reason, they were hallucinated... www.nature.com/articles/d41...

Surge in fake citations uncovered by audit of 2.5 million biomedical science papers

An analysis of 97 million citations has found that rates of fabricated citations have climbed steeply since 2023.

nature.com

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

We demonstrate that Dual-LAO, in combination with the AMOEBA polarizable force field, achieves an unprecedented acceleration factor of 15 to 30 times compared to current state-of-the-art methods on standard drug targets. #compchem #compchemsky #compbio #drugdesign

Jean-Philip Piquemal@jppiquem.bsky.social · 3mo ago

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...

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

NEWS: The ERC Scientific Council has listened to the concerns from members of the research community about changes to the re-submission rules, intended to manage the surge in demand for grants. The Scientific Council will readjust some of the changes: link.europa.eu/TBqRQJ

ERC Scientific Council readjusts rules for reapplication

The ERC Scientific Council has listened to the concerns from members of the research community about the recent announcement on changes to the re-submission rules. The changes, intended to manage the ...

link.europa.eu

A fantastic partnership between @qubit-pharma.bsky.social and the Centre for Quantum Technologies in Singapore @quantumlah.bsky.social ! Excited to be part of this journey and looking forward to the breakthroughs ahead.

Qubit Pharmaceuticals@qubit-pharma.bsky.social · 3mo ago

Qubit Pharmaceuticals @qubit-pharma.bsky.social to collaborate with the Centre for Quantum Technologies @quantumlah.bsky.social in Singapore to Advance Quantum Algorithms for Drug Discovery. #quantumcomputing #compchem #compchemsky #compbio thequantuminsider.com/2026/04/30/q...

I don’t know if you saw the MASSIVE news announced by @erc.europa.eu today: from now on, if you get a B at step 1 you are eligible to apply at N+3(!!!) years. Say you got a B in STG2026 step 1, you thought you could apply in STG2028, but no: only in STG2029! erc.europa.eu/news-events/...

Applying for an ERC grant in the 2027 competitions: what you need to know

The ERC plans to launch the grant competitions under its 2027 Work Programme between July 2026 and June 2027, with the calls for proposals introducing several changes to the eligibility rules for appl...

erc.europa.eu

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

Happy to participate to the "𝐐𝐮𝐚𝐧𝐭𝐮𝐦 𝐂𝐨𝐦𝐩𝐮𝐭𝐢𝐧𝐠 𝐟𝐨𝐫 𝐐𝐮𝐚𝐧𝐭𝐮𝐦 𝐂𝐡𝐞𝐦𝐢𝐬𝐭𝐫𝐲, 𝐌𝐨𝐥𝐞𝐜𝐮𝐥𝐚𝐫 𝐃𝐲𝐧𝐚𝐦𝐢𝐜𝐬, 𝐚𝐧𝐝 𝐁𝐞𝐲𝐨𝐧𝐝" workshop, a great meeting organized by A. Izmaylov (U. Toronto) & Y. Zhang (Los Alamos ) at TSRC Telluride, CO. #quantumcomputing #compchem quantum-computing-for-quantum-chemistry.raiselysite.com

Quantum Computing for Quantum Chemistry

Register for Telluride Science!

quantum-computing-for-quantum-chemistry.raiselysite.com

Will Quantum Computing actually transform #drug discovery? In the age of AI, why are we still betting on Quantum & GPU-accelerated HPC? We’ve just released our whitepaper detailing how the synergy of #QuantumComputing #MachineLearning & #HPC enables quantum-accurate simulations. #compbio #compchem

Jean-Philip Piquemal@jppiquem.bsky.social · 5mo ago

#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

#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

Our recent #quantumcomputing work "Experimental Realization of the Markov Chain Monte Carlo Algorithm on a Quantum Computer" has been highlighted by Quantum Zeitgeist. quantumzeitgeist.com/researchers-...

Researchers Run Quantum Markov Chains On Quantinuum Machine

For years, complex quantum algorithms have struggled to deliver dependable results on existing hardware due to inherent noise. Now, a quantum Markov Chain Monte Carlo algorithm has been successfully i...

quantumzeitgeist.com

Jean-Philip Piquemal@jppiquem.bsky.social · 5mo ago

#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

#compbio Good read: Virtual cell’ captures most-basic process of life: bacterial division www.nature.com/articles/d41...

‘Virtual cell’ captures most-basic process of life: bacterial division

Researchers simulated nearly every molecule in a bacterial cell — and then watched the cell grow and reproduce.

nature.com

Experimental Realization of the Markov Chain Monte Carlo Algorithm on a Quantum Computer https://arxiv.org/pdf/2603.08395 Baptiste Claudon, Sergi Ramos-Calderer, Jean-Philip Piquemal.

Baptiste Claudon, Sergi Ramos-Calderer, Jean-Philip Piquemal: Experimental Realization of the Markov Chain Monte Carlo Algorithm on a Quantum Computer https://arxiv.org/abs/2603.08395 https://arxiv.org/pdf/2603.08395 https://arxiv.org/html/2603.08395

#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