Hassan Khartabil

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Hassan Khartabil

Hassan Khartabil

@khartab

Theoretical & computational chemist #compchem #HPC #Recherche #EnseignementSup #ESR #Université #CharlevilleMézières #Ardennes **Perso acc**RTs not endorsements

Charleville-Mézières, France Katılım Haziran 2009
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Michael Koeris
Michael Koeris@mkoeris·
[1/3] Protein folding worked with ~250K PDB structures because the problem is degenerate. Most problems in nature aren't. Scaling laws hold broadly but the data doesn't exist yet. That's the infrastructure problem nobody is solving at scale. Evidence + links in thread 🧵
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Aggregate@AggregateOA·
Synergistic Quaternary Polymerization Strategy for Highly Efficient and Reproducibility Polymer Solar Cells doi.org/10.1002/agt2.7…
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Jean-Philip Piquemal
Jean-Philip Piquemal@jppiquem·
#compchem Despite #AI, characterizing dynamic interactions in realistic biological environments remains a massive computational bottleneck in modern #drugdiscovery. This perspective identifies the integration of #HPC, #machinelearning & #QuantumComputing as a definitive strategy to adress this issue. 🔬 𝐂𝐨𝐫𝐞 𝐒𝐜𝐢𝐞𝐧𝐭𝐢𝐟𝐢𝐜 𝐂𝐨𝐧𝐭𝐫𝐢𝐛𝐮𝐭𝐢𝐨𝐧𝐬 ▸𝐅𝐞𝐍𝐍𝐢𝐱-𝐁𝐢𝐨𝐥 𝐅𝐨𝐮𝐧𝐝𝐚𝐭𝐢𝐨𝐧 𝐌𝐨𝐝𝐞𝐥: A family of Machine Learning models engineered for high-speed, reactive atomistic #moleculardynamics simulations, achieving quantum-level precision with #GPU-accelerated scalability. ▸𝐇𝐢𝐠𝐡-𝐀𝐜𝐜𝐮𝐫𝐚𝐜𝐲 𝐐𝐮𝐚𝐧𝐭𝐮𝐦 𝐀𝐥𝐠𝐨𝐫𝐢𝐭𝐡𝐦𝐬: we introduce new approaches to extent the 𝐈𝐠𝐧𝐢𝐬 quantum chemistry database used for FeNNix-Bio: from improved VQE for #NISQ to innovative #FTQC building blocks. Our hybrid methodology utilizes a classical embedding "shortcut" to reach the Complete-Basis-Set limit (CBS). Using less qubits, we achieve chemical accuracy that would typically require 300+ qubits, up to a 10-fold reduction in resource overhead. ▸𝐁𝐫𝐢𝐝𝐠𝐢𝐧𝐠 𝐭𝐡𝐞 𝐓𝐢𝐦𝐞𝐬𝐜𝐚𝐥𝐞 𝐆𝐚𝐩: 𝐂𝐥𝐚𝐬𝐬𝐢𝐜𝐚𝐥 𝐄𝐧𝐡𝐚𝐧𝐜𝐞𝐝 𝐒𝐚𝐦𝐩𝐥𝐢𝐧𝐠. We introduce accelerators for drug binding in proteins: Lambda-ABF-OPES & Dual-LAO for absolute/relative free energies of binding, provide up to a 30-fold speedup over standard protocols. 𝐐𝐮𝐚𝐧𝐭𝐮𝐦-𝐄𝐧𝐡𝐚𝐧𝐜𝐞𝐝 𝐒𝐭𝐚𝐭𝐢𝐬𝐭𝐢𝐜𝐚𝐥 𝐌𝐞𝐜𝐡𝐚𝐧𝐢𝐜𝐬. We leverage quadratic speedups for sampling & highlight an experimental milestone: the realization of quantum Markov Chain Monte Carlo on Quantinuum’s H2/Helios #QPU. ▸📷 𝐓𝐡𝐞 𝐇𝐲𝐩𝐞𝐫𝐢𝐨𝐧 𝐐𝐮𝐚𝐧𝐭𝐮𝐦 𝐏𝐥𝐚𝐭𝐟𝐨𝐫𝐦 Our GPU-accelerated emulator/orchestrator enables custom kernels, specifically engineered for efficient sparse matrix–sparse vector multiplication & use of NVIDIA cuTensor for: - 𝐒𝐮𝐩𝐞𝐫 𝐅𝐚𝐬𝐭 𝐄𝐱𝐚𝐜𝐭 𝐒𝐭𝐚𝐭𝐞-𝐕𝐞𝐜𝐭𝐨𝐫 & 𝐌𝐚𝐭𝐫𝐢𝐱 𝐏𝐫𝐨𝐝𝐮𝐜𝐭 𝐒𝐭𝐚𝐭𝐞𝐬 (𝐌𝐏𝐒) 𝐄𝐦𝐮𝐥𝐚𝐭𝐢𝐨𝐧: 30++ logical qubits & 10,000++ CNOT gates on GPUs enabling to efficiently trigger VQE/QPE at full accuracy. - 𝐇𝐚𝐫𝐝𝐰𝐚𝐫𝐞-𝐀𝐠𝐧𝐨𝐬𝐭𝐢𝐜 𝐐𝐏𝐔 𝐎𝐫𝐜𝐡𝐞𝐬𝐭𝐫𝐚𝐭𝐢𝐨𝐧: real-life benchmarks across IBM Heron, Quantinuum H2/Helios, IonQ Aria/Forte & Pasqal technologies. Thanks to all co-authors including those on X: @Narjes_Ansari @ChemCesar @loco_daniele @FefeAviat @blazhynska66497 @Dr_DiataTraore @NicolaiGouraud @Thomas__Ple
Jean-Philip Piquemal tweet mediaJean-Philip Piquemal tweet media
Jean-Philip Piquemal@jppiquem

#compchem #machinelearning #quantumcomputing New preprint: "The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery". @qubit_pharma arxiv.org/abs/2603.17790

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Mario Barbatti
Mario Barbatti@MarioBarbatti·
#VISTAtalks on #CompChem Wed 25 Mar, 10:00 Buffalo / 15:00 Paris / 22:00 Beijing * Tronci, Univ Surrey: Koopmon traject in nonadiabatic quantum-classical dynamics * Ghosh, Texas A&M Univ: mixed quantum-classical approach for dynamics of exciton-polaritons quantum-dynamics-hub.github.io/VISTA/
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@Narjes_Ansari @ChemCesar @loco_daniele @FefeAviat @blazhynska66497 @Dr_DiataTraore @NicolaiGouraud @Thomas__Ple