Artificial Intelligence Chemistry – a new open-access journal – has launched a special issue Artificial intelligence in computational chemistry. Submissions to the special issue are open until July 31, 2023. Articles submitted to this issue will be published free of …
Special Issue on Artificial intelligence in computational chemistry Read more »
Peikun Zheng, the main developer of AIQM1 and contributor to many other methods and studies, successfully defended his PhD! We wish him all the best in his future! Peikun was my first PhD student, co-supervised with Prof. Wei Wu. Thus, …
Congratulations to Peikun, Wudi, Shuang, Yifan, and Yanchi with successful graduations! Read more »
We improved (p)KREG models for an accurate representation of molecular potential energy surfaces (PESs) by including gradient information explicitly in their formalism. Our models are better or on par with other state-of-the-art machine learning models as we show on extensive …
(p)KREG Models for Accurate Molecular Potential Energy Surfaces Read more »
Alkyne-embedding [11]cycloparaphenylene ([11]CPPs) was functionalized with electron-donating, -neutral, and -withdrawing aryl substituents to yield a series of nanolassos via click chemistry. We used our state-of-the-art, artificial intelligence-enhanced quantum mechanical method 1 (AIQM1) to thoroughly analyze the electronic and photophysical properties of these …
Large Cycloparaphenylene Nanolassos Characterized with AIQM1 Read more »
Our work published in Scientific Data presents the WS22 database, which contains 10 flexible organic molecules of increasing complexity in chemical composition and accessible conformations. The WS22 database provides 1.18 million equilibrium and non-equilibrium molecular geometries together with many quantum …
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, …
Materials can simultaneously absorb not just one but two photons and molecules with strong two-photon absorption (TPA) are important in many fields such as unconverted laser, photodynamic therapy, and 3D printing. In our work published in Advanced Science (open access), …
Explaining and Predicting Two-Photon Absorption with Machine Learning Read more »
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 …
It is time for drawing up conclusions for the year and here is my brief overview of our group’s third year. 2022 will come down in history as a tumultuous year with major global events which couldn’t not affect me …
We are happy to announce that our brand-new manual for MLatom@XACS is now online at http://mlatom.com/manual/. Our new manual is re-designed to make it much easier to find what you need. We also greatly updated it with additional information, useful tips, …