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Good read: EPISOL: A software package with expanded functions to perform 3D-RISM calculations for the solvation of chemical and biological molecules doi.org/10.1002/jcc.27088

Good read: Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties? doi.org/10.1021/acs.jctc.2c012

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. doi.org/10.1021/acs.jctc.2c012

Do you need a more challenging dataset to train your models in #compchem?

Check our #WS22 dataset.

1.18 million structures of 10 flexible molecules sampled with Wigner distributions and geodesic interpolation.

rdcu.be/c5FDE

Just out in
( ) : 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
doi.org/10.1021/acs.jpclett.2c

Good read: Ligand Gaussian Accelerated Molecular Dynamics 2 (LiGaMD2): Improved Calculations of Ligand Binding Thermodynamics and Kinetics with Closed Protein Pocket doi.org/10.1021/acs.jctc.2c011

Good read: Reference-State Error Mitigation: A Strategy for High Accuracy Quantum Computation of Chemistry doi.org/10.1021/acs.jctc.2c008

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
pubs.acs.org/doi/10.1021/acs.j

🐦🔗: twitter.com/JCIM_JCTC/status/1

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.

🐦🔗: twitter.com/Thomas__Ple/status

RT @TitouLoos@twitter.com

[2301.10539] Convergence of Møller-Plesset perturbation theory for excited reference states arxiv.org/abs/2301.10539

🐦🔗: twitter.com/TitouLoos/status/1

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?

arxiv.org/abs/2301.08734

🐦🔗: twitter.com/simonbatzner/statu

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

chemrxiv.org/engage/chemrxiv/a

🐦🔗: twitter.com/CisnerosRes/status

🚨🚨: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 FENNIX model. Funded by the ERC (project EMC2). Supercomputer time by GENCI. arxiv.org/abs/2301.08734

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