#HPC #supercomputing Intel Announces it is Ending Traditional HPC Platforms https://www.servethehome.com/intel-announces-it-is-ending-traditional-hpc-platforms/
#compchem Good read: EPISOL: A software package with expanded functions to perform 3D-RISM calculations for the solvation of chemical and biological molecules https://doi.org/10.1002/jcc.27088
#compchem Good read: Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties? https://doi.org/10.1021/acs.jctc.2c01212
#compchem Paper alert 🚨in JCTC : Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials. Great work by
Thomas Plé introducing the Quantum-HP platform, part of Tinker-HP. https://doi.org/10.1021/acs.jctc.2c01233
#compchem (and more), Good read: 2021 JCP Emerging Investigator Special Collection. https://doi.org/10.1063/5.0143234
#compchem Good read: Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory. https://doi.org/10.1021/acs.jctc.2c00996
#compchem Just out in #jpclett
(#OpenAccess ) : Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate DFT. Introducing the DNN-MBDQ model including quadrupole corrections. Great work by
@PierPoier@twitter.com
https://doi.org/10.1021/acs.jpclett.2c03722
#compchem Good read: Ligand Gaussian Accelerated Molecular Dynamics 2 (LiGaMD2): Improved Calculations of Ligand Binding Thermodynamics and Kinetics with Closed Protein Pocket https://doi.org/10.1021/acs.jctc.2c01194
#compchem #quantumcomputing Good read: Reference-State Error Mitigation: A Strategy for High Accuracy Quantum Computation of Chemistry https://doi.org/10.1021/acs.jctc.2c00807
RT @JCIM_JCTC@twitter.com
The Impacts of the Molecular Education and Research Consortium in Undergraduate Computational Chemistry on the Careers of Women in Computational Chemistry #compchem
https://pubs.acs.org/doi/10.1021/acs.jcim.2c00566
#vol62 #issue24 #JCIM #Perspectives
🐦🔗: https://twitter.com/JCIM_JCTC/status/1619077914510630919
#compchem Good read: Learning pair potentials using differentiable simulations https://doi.org/10.1063/5.0126475
#compchem Good read: Phase diagrams—Why they matter and how to predict them https://doi.org/10.1063/5.0131028
RT @Thomas__Ple@twitter.com
@simonbatzner@twitter.com @jppiquem@twitter.com I think there are two main advantages of the positional encoding. First is convenience: you don't have to re-train from scratch when you add data for a new element. Second, it helps with generalization as can be seen for the dissociation of H-F which was not in the training set.
🐦🔗: https://twitter.com/Thomas__Ple/status/1619022660574531585
RT @TitouLoos@twitter.com
[2301.10539] Convergence of Møller-Plesset perturbation theory for excited reference states #compchem https://arxiv.org/abs/2301.10539
🐦🔗: https://twitter.com/TitouLoos/status/1618487843004841984
RT @simonbatzner@twitter.com
Impressive ML potential by @jppiquem@twitter.com + team building on Allegro. Trained on DES370K, ANI-1ccx, and water, it strongly outperforms ANI.
Remarkable how well it does dissocations + bulk water despite never having seen condensed phase?
http://arxiv.org/abs/2301.08734
🐦🔗: https://twitter.com/simonbatzner/status/1617531750753931267
RT @CisnerosRes@twitter.com
Latest preprint from our group. Great work by Yazdan Maghsoud @YazdanMaghsoud@twitter.com, Vindi Jayasinghe, and Pratibha Kumari from Prof. Jin Liu's group @UNTHSC@twitter.com on Cas9 HNH reaction mechanism with matched and mismatched sgDNA
#compchem
https://chemrxiv.org/engage/chemrxiv/article-details/63c1fde6a5c35438b392bd67
🐦🔗: https://twitter.com/CisnerosRes/status/1615352922719780864
RT @_siida_@twitter.com
#compchem
AMOEBA Polarizable Force Field for Molecular Dynamics Simulations of Glyme Solvents https://pubs.acs.org/doi/10.1021/acs.jctc.2c00926#.Y9BPKnNmdco.twitter
#compchem🚨#preprint🚨:Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties & long-range effects. Great work by @Thomas__Ple@twitter.com introducing the hybrid physically-driven #machinelearning FENNIX model. Funded by the ERC (project EMC2). Supercomputer time by GENCI. https://arxiv.org/abs/2301.08734
Jean-Philip Piquemal
Director @LCT_UMR7616 & Professor of Chemistry - Sorbonne Université;
BME Adjunct Professor @UT Austin;
CSO @ http://qubit-pharmaceuticals.com;
EMC2 #ERCSyG project (https://erc-emc2.eu).
(My Views)
Research interests: Multiscale Quantum Chemistry & Molecular Simulation;
Development of the Tinker-HP (https://tinker-hp.org) molecular dynamics package.
#compchem #HPC #supercomputing #quantumcomputing #machinelearning
#chemiverse #chemistry