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piquemalresearch.compiquemalresearch.com
  • Home
  • Research & Softwares
  • Publications
  • Collaborators and Friends
  • Present Group, Visitors and Alumni
  • Contact

Softwares

Machine Learning for Computational Chemistry

1 month ago 1 month agoJean-Philip PiquemalSoftwares

Our group is interested in the development of new machine learning approaches for Computational chemistry. We focus on : algorithmic developments, ranging from machine-learning assisted parametrization of force fields and...

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Quantum Computing for Theoretical Chemistry

2 years ago 2 weeks agoJean-Philip PiquemalSoftwaresQuantum Computing

Our group is interested in the development of new quantum computing algorithms for Computational chemistry. We focus on : algorithmic developments, real-life quantum computer implementations on digital and analog computing...

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Tinker-HP, the massively parallel version of Tinker

7 years ago 2 years agoJean-Philip PiquemalSoftwaresTinker-HP

  Tinker-HP is a massively MPI parallel package (multi-CPUs & multi-GPUs) dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles...

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Tinker

7 years ago 2 years agocharlesSoftwaresTinker

Tinker is a computer software application for molecular dynamics simulation with a complete and general package for molecular mechanics  and molecular dynamics, with some special features for biopolymers. The core of the package is a modular set of callable...

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Recent Posts

  • Greedy gradient-free adaptive variational quantum algorithms on a noisy intermediate scale quantum computer
  • VTX: Real-time high-performance molecular structure and dynamics visualization software.
  • Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals .
  • A Foundation Model for Accurate Atomistic Simulations in Drug Design
  • Machine Learning for Computational Chemistry

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    Jean-Philip Piquemal - Sorbonne Université, Laboratoire de Chimie Théorique, UMR 7616 CNRS, CC137, 4 Place Jussieu, Tour 12-13, 4ème étage, 75252 Paris Cedex 05, France. E-mail: jean-philip.piquemal at sorbonne-universite.fr Tel : (+33) 1.44.27.25.04