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Tag: AIQM1

Surface hopping dynamics with MLatom is coming: Join online broadcast!

Machine Learning in Chemistry, Method Development, News, Semiempirical Methods

Surface hopping dynamics with MLatom is coming: Join online broadcast!

Pavlo Dral Apr 3, 2024 Tagged with AI, AIQM1, excited states, ML, MLatom, MLatom release, nonadiabatic dynamics, SQC

MLatom@XACS makes AI-enhanced computational chemistry more accessible and supports both ground- and excited-state simulations with quantum …

Surface hopping dynamics with MLatom is coming: Join online broadcast! Read more →

Evaluating AIQM1 on Reaction Barrier Heights

Machine Learning in Chemistry, News

Evaluating AIQM1 on Reaction Barrier Heights

Yaohuang Huang Feb 10, 2023 Tagged with AIQM1, benchmark, JCP, ML, reactions, SQC

In our work published in the Journal of Chemical Physics, we investigate the performance of AIQM1 on …

Evaluating AIQM1 on Reaction Barrier Heights Read more →

Machine Learning in Chemistry, Method Development, News

Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods

Wudi Yang Apr 14, 2022 Tagged with AIQM1, ANI, JPCL, ML, MLatom, publications

In our work published in the Journal of Physical Chemistry Letters, we investigate the performance of …

Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods Read more →

Machine Learning in Chemistry, Method Development, News

AIQM1 paper is top 25 most downloaded Nature Communications articles in chemistry and materials sciences published in 2021

Pavlo Dral Mar 31, 2022 Tagged with AIQM1, ML, MLatom

Our AIQM1 paper is one of the 25 most downloaded Nature Communications articles in chemistry and …

AIQM1 paper is top 25 most downloaded Nature Communications articles in chemistry and materials sciences published in 2021 Read more →

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