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cs.LG2024
NEAR: A Training-Free Pre-Estimator of Machine Learning Model Performance
Raphael T. Husistein, Markus Reiher, Marco Eckhoff
Artificial neural networks have been shown to be state-of-the-art machine learning models in a wide variety of applications, including natural language processing and image recogni…
physics.chem-ph2024★ 20 cited
SCINE -- Software for Chemical Interaction Networks
Thomas Weymuth, Jan P. Unsleber, Paul L. Tuertscher +11
The software for chemical interaction networks (SCINE) project aims at pushing the frontier of quantum chemical calculations on molecular structures to a new level. While calculati…