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Software . 2026
Data sources: ZENODO
ZENODO
Software . 2026
Data sources: Datacite
ZENODO
Software . 2026
Data sources: Datacite
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ClementiGroup/mlcg: v0.1.4

Authors: nec4; Felix Musil; Aldo S. Pasos-Trejo; Jacopo Venturin; Yaoyi Chen; atharva-kelkar; Luca Sagresti; +11 Authors

ClementiGroup/mlcg: v0.1.4

Abstract

This release introduces several major new features and infrastructure improvements across training, simulation, and model components. New Features Added full support for periodic boundary conditions in simulation and training Added tracing of replica exchanges in parallel tempering simulations Added multi-scheduler training support for both HDF5 and PyTorch datasets Model & Architecture Updates Added support for regularized version of SchNet and PaiNN Added custom MACE interaction block with tanh gating Added support for generic regularized RBF class Added RegL1 loss Priors update Added ExpRepulsion Added cutoff-based repulsion for standard and exponential repulsion Improvements & Fixes Small updates, optimizations, and bug fixes across the codebase Recommended Update This release is strongly recommended for all users of MLCG. In addition to minor bug fixes and stability improvements, it introduces major new functionality including full PBC support, new prior models, new regularization options. Full Changelog: https://github.com/ClementiGroup/mlcg/compare/v0.1.3...v0.1.4

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average