Dual‑LAO Accelerates Robust Binding Free Energy Calculations
New paper published @CommsChem with the @qubit_pharma team led by @Narjes_Ansari: "Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations" (#OpenAccess) #compchem #drugdesign @FefeAviat J. Hénin L. Lagardère https://t.co/ktdX8AWMBo
Qubit Pharma Teams Up with Singapore’s Quantum Hub
A fantastic partnership between @qubit_pharma and the Centre for Quantum Technologies in Singapore (@quantumlah)! Excited to be part of this journey and looking forward to the breakthroughs ahead.
DMTS-NC Boosts Neural MD Speed 3‑5
New group preprint: "Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Non-Conservative Forces”, which introduces the DMTS-NC approach - a strategy designed to further accelerate atomistic molecular dynamics simulations using foundation neural network models. https://t.co/SIbycvoca7 Significant Speedups: using...
ML and Quantum Computing Unite for Next‑Gen Drug Discovery
#compchem #machinelearning #quantumcomputing New preprint: "The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery". @qubit_pharma https://t.co/4D23DV0uAk
Logarithmic-Depth Quantum Circuits Efficiently Prepare Polynomial States
New #quantumcomputing preprint with @qubit_pharma team and CERFACS: "Logarithmic-depth quantum state preparation of polynomials" Check it out: https://t.co/DWGkoTImjK
Quantum MCMC Achieved on NISQ Hardware with Accurate Results
#quantumcomputing New group preprint: "Experimental Realization of the Markov Chain Monte Carlo Algorithm on a Quantum Computer". https://t.co/NSGNw3gTin In this work, we experimentally use encodings of Markov chains to prepare quantum states and run a quantum Markov Chain Monte Carlo...
FeNNix-Bio1 Delivers Quantum‑Accurate MD, Open for Academia
#compchem #compbio 🚀 𝐅𝐞𝐍𝐍𝐢𝐱-𝐁𝐢𝐨1 enables to perform extremely fast molecular dynamics simulations at hashtag#quantum accuracy under various #GPU-accelerated frameworks. 🚀 As some people asked me, the 𝐅𝐞𝐍𝐍𝐢𝐱-𝐁𝐢𝐨1 #machinelearning foundation model is fully available for academic groups (ASL licence) at various places: - 👉...