Check out the themed collection and our editorial on Insightful machine learning for physical chemistry in PCCP – it was a pleasure for me to guest edit it with Aurora Clark, Olexandr Isayev, and Isaac Tamblyn. Happy reading!
Activation of methane and its conversion to added-value products is an important topic which requires chemical solutions with high yields and selectivity. In our recent collaborative study, we present the oxidation of methane to methanol using nitrogen dioxide as a …
The second edition of the International Symposium on Machine Learning in Quantum Chemistry will be held in person in Uppsala from 29 Nov. to 1 Dec. 2023. More updates to follow on the Symposium website smlqc2023.com!
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 »
By Pavlo O. Dral and Arif Ullah (the views and opinions expressed in this article are those of the authors and do not necessarily reflect the official policy or position of the authors’ affiliated institutions) Preprints are available on Zenodo …
Call for urgent regulations on artificial intelligence Read more »
Recent giant AI experiments such as ChatGPT and GPT-4 are increasingly becoming disruptive and have the potential of bringing lots of harm. These alarming developments have led to a call to pause such experiments. I show my support for such …
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 …