In our work published in the Journal of Chemical Physics, we investigate the performance of AIQM1 on reaction barrier heights. Our benchmark results show that, with the built-in uncertainty quantification, the accuracy of confident AIQM1 predictions outperforms its baseline ODM2* method, …
Artificial Intelligence Chemistry, a new chemical journal launched by Elsevier, with international peer review and online open access, is now officially open to submissions. MLatom founder and XACS co-founder Professor Pavlo O. Dral joins the Editorial Board of this new …
The group of Prof. Pavlo Dral in College of Chemistry and Chemical Engineering at Xiamen University has Master’s positions starting from fall 2023. Prof. Dral has a decade-long successful expertise in artificial intelligence for transforming computational chemistry, and authored ca. …
Yuxinxin Chen (master student), Yeyun Chen (co-supervised PhD student) and Yaohuang Huang (research assistant) join our group this semester. Welcome! Yuxinxin Chen continues her education in our group as a master student and explores the application of AIQM1 in reaction …
Recently, Machine Learning (ML) is increasingly used for fast and accurate propagation of quantum dissipative dynamics including our works for the two-state system and seven-site FMO complex. The studies carried out so far demonstrated the use of different ML models …