
Danish Khan
@danishk42
ID: 1484224989423611905
20-01-2022 18:03:30
18 Tweet
43 Followers
65 Following

At chemical accuracy, #QML based on Danish Khan's ultra-compact local many body distribution functionals (MBDF) reaches #QM9 sampling rates of nearly 40 molecules/core second. #QMugs (Kenneth Atz) performance is also promising! With Heini 💉💉💉



Adaptive atomic basis sets! New preprint live arxiv.org/abs/2404.16942 Amazing work by Danish Khan and Maximilianach! #MachineLearning models of optimal scaling factors render small basis sets more accurate - at negligible overhead. #COMPCHEM #Quantumchemistry #chemicalspace




Celebrating the acceptance of our paper introducing machine learning of adaptive hybrid density functionals in Science Advances ! 🥳🥳🥳 We demonstrated that the combination of ideas from functional data analysis with one of the most common approximations in density functional






Super pumped about the prospect of #MachineLearning the adaptive exact exchange admixture in hybrid #DFT approximations: It can even cure the infamous spin-gap problem (see below). Brilliant work out in Science Advances Ilya Kuprov by Danish Khan Alastair Price Bing Huang and Max Ach!


The second part of the ☕️TEA Challenge is now published in Chemical Science! link: doi.org/10.1039/D4SC06…


The first part of the ☕️TEA Challenge, featuring Model Analysis, has now also been published in Chemical Science! This concludes the Crash Testing Machine Learning Force Fields TEA Challenge. Congratulations to everyone involved! link: doi.org/10.1039/D4SC06…



