#compchem New #quantumcomputing paper IOP Publishing : "Non-iterative disentangled unitary coupled-cluster based on lie-algebraic structure". iopscience.iop.org/article/10.108… NI-DUCC-VQE is hardware-efficient & achieves both chemical accuracy & rapid convergence. Laboratoire de Chimie Théorique

#compchem New group preprint: "Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations" arxiv.org/abs/2502.17233 Converged free energy results at a fraction of the cost of standard techniques! Great work by Narjes Ansari (Qubit Pharmaceuticals)

#compchem What could we do if we had a fast and accurate foundation #MachineLearning learning model for condensed phase molecular dynamics simulation of biological systems? 👉Check the ChemRxiv preprint: "A Foundation Model for Accurate Atomistic Simulations in Drug Design":

#compchem FeNNix-Bio1's full-range of capabilities is demonstrated by modelling: water properties, ions in solution, small molecules hydration free energies, complex folding free-energy landscapes, large-scale protein dynamics, protein-ligand binding and chemical reactions. We

AI + physics turns dynamics into a data engine. FeNNix-Bio1: a foundation model that drives QM-level, reactive MD on a single GPU, hydration, folding, binding ΔG within ≈1 kcal/mol, yet pushes 7M-atom boxes at force-field speed

This is exciting stuff. A Foundation Model for Accurate Atomistic Simulations in Drug Design chemrxiv.org/engage/chemrxi…

#compchem The FeNNix-Bio1 foundation model's inference is fast and leverages multi-GPUs computing systems (here NVIDIA 's H100 nodes). It is also designed so learning a new model remains economical (1 card or node depending on the model size) and can be performed in 48 hours.

#compchem Second preprint linked to the FeNNix-Bio1 #machinelearning foundation model. FeNNix-Bio1's inference is pretty fast already with a few GPUs but, "what if", we were able to push it at the #Exascale? Let's have a glimpse into the future (1/3): "Pushing the Accuracy Limit

(3/3) To bridge the gap between accurate quantum chemistry and condensed-phase Molecular Dynamics, we leverage transfer learning to improve the DFT-based FeNNix-Bio1 foundation model using the DMC/sCI energies and forces. The resulting approach is coupled to path integrals

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A Foundation Model for Accurate Atomistic Simulations in Drug Design #machinelearning #compchem dx.doi.org/10.26434/chemr…

#compchem Adaptive sampling (reactive) simulations of the 1M-atom STMV using the FeNNix-Bio1 foundation neural network model coupled to quantum - path integrals- MD. Using a "beyond DFT" version of the model, the PH transition (7 to 5) is studied reaching unprecedented accurary.

#compchem Some people were asking me if the hashtag#FeNNIx-Bio1 foundation neural network model was accurate and how different it is from usual simulation tools. A few comments related to the paper: "𝐀 𝐅𝐨𝐮𝐧𝐝𝐚𝐭𝐢𝐨𝐧 𝐌𝐨𝐝𝐞𝐥 𝐟𝐨𝐫 𝐀𝐜𝐜𝐮𝐫𝐚𝐭𝐞 𝐀𝐭𝐨𝐦𝐢𝐬𝐭𝐢𝐜

#compchem New paper in Bioinformatics: "VTX: Real-time high-performance molecular structure and dynamics visualization software" (#OpenAccess) VTX is a molecular visualization software capable to handle most molecular structures and dynamics trajectories file formats. It

Greedy gradient-free adaptive variational quantum algorithms on a noisy intermediate scale quantum computer nature.com/articles/s4159…

#compchem #quantumcomputing New paper published in Scientific Reports : "Greedy gradient-free adaptive variational quantum algorithms on a noisy intermediate scale quantum computer". nature.com/articles/s4159… Hybrid quantum-classical adaptive Variational Quantum Eigensolvers (VQE) hold

If you want to know more about #FeNNix-Bio1, the first foundation model able to perform accurate - long timescale- condensed phase molecular simulations of biological systems at quantum accuracy, join me in incoming live presentations: • NVIDIA #GTC25 (Paris)

Wohooo!!! Pushing VTX (VTX)'s meshless molecular graphics engine to visualize a whole-cell model. New paper in Frontiers in Bioinformatics Frontiers - Bioinformatics and Systems Biology :"Interactive visualization of large molecular systems with VTX: example with a minimal whole-cell model." #compchem

#quantumcomputing #compchem New preprint: "Quantum Circuits for the Metropolis-Hastings Algorithm". 👉Check it out: arxiv.org/abs/2506.11576 We present a quantum walk construction following the classical proposal-acceptance logic with a constant-sized ancilla register. Since