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Impact of carbon number and atom number on cc-pVTZ Hartree-Fock Energy and program runtime of alkanes

Pan et al. | Mar 06, 2024

Impact of carbon number and atom number on cc-pVTZ Hartree-Fock Energy and program runtime of alkanes
Image credit: The authors

It's time-consuming to complete the calculations that are used to study nuclear reactions and energy. To uncover which computational chemistry tools are useful for this challenge, Pan, Vaiyakarnam, Li, and McMahan investigated whether the Python-based Simulations of Chemistry Framework’s Hartree-Fock (PySCF) method is an efficient and accurate way to assess alkane molecules.

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Machine learning predictions of additively manufactured alloy crack susceptibilities

Gowda et al. | Nov 12, 2024

Machine learning predictions of additively manufactured alloy crack susceptibilities

Additive manufacturing (AM) is transforming the production of complex metal parts, but challenges like internal cracking can arise, particularly in critical sectors such as aerospace and automotive. Traditional methods to assess cracking susceptibility are costly and time-consuming, prompting the use of machine learning (ML) for more efficient predictions. This study developed a multi-model ML pipeline that predicts solidification cracking susceptibility (SCS) more accurately by considering secondary alloy properties alongside composition, with Random Forest models showing the best performance, highlighting a promising direction for future research into SCS quantification.

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