Molecular big data
Using quantum mechanical calculations, a dataset of 62k organic molecules was generated
We generated a dataset of 61,489 molecules extracted from organic crystals in the Cambridge Structural Database. For each molecule, the geometry and several electronic properties calculated with density-functional theory are available. For two subsets, we also supply data from higher level methods, such as hybrid functionals and the GW Green's function method. The dataset is available at . The data is open access and can be freely used for applications, data science and machine learning.
Read more news
Time crystals could power future quantum computers
A time crystal, a long-life quantum system approaching perpetual motion, has been hooked up to its environment for the first time, unlocking an intriguing way to increase quantum computational and sensing power.
Nanoparticles in Functional Textiles
Dr. Md. Reazuddin Repon, Postdoctoral Researcher at the Textile Chemistry Group, Department of Bioproducts and Biosystems, Aalto University, has contributed as an editor to a newly published academic volume titled “Nanoparticles Integrated Functional Textiles”.
Introducing Qi Chen: Trustworthy AI requires algorithms that can handle unexpected situations
AI developers must focus on safer and fairer AI methods, as the trust and equality of societies are at stake, says new ELLIS Institute Finland principal investigator Qi Chen