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
New macular degeneration treatment the first to halt disease’s progression
Aalto University researchers have uncovered a promising way to treat the dry form of the age- related macular degeneration (AMD) in the early diagnosis phase that could potentially stop its progression. The novel treatment approach aims to strengthen the protective mechanisms of affected cells using heat, explains Professor Ari Koskelainen.
AI use makes us overestimate our cognitive performance
New research warns we shouldn’t blindly trust Large Language Models with logical reasoning –– stopping at one prompt limits ChatGPT’s usefulness more than users realise.
Publishing Research Data Alongside Research Articles
Data availability statements are increasingly required by scientific journals. They include information on what data are available, where they can be found, and any applicable access terms