The discovery and advances of medicines may be considered as the ultimate relevant
translational science effort that adds to human invulnerability and happiness. But advancing …

In the last few years, the deep learning (DL) computing paradigm has been deemed the
Gold Standard in the machine learning (ML) community. Moreover, it has gradually become …

This is the first rigorous, self-contained treatment of the theory of deep learning. Starting with
the foundations of the theory and building it up, this is essential reading for any scientists …

Thanks to the fast improvement of the computing power and the rapid development of the
computational chemistry and biology, the computer-aided drug design techniques have …

The accumulation of massive data in the plethora of Cheminformatics databases has made
the role of big data and artificial intelligence (AI) indispensable in drug design. This has …

Chemical synthesis planning is a key aspect in many fields of chemistry, especially drug
discovery. Recent implementations of machine learning and artificial intelligence techniques …

With the COVID-19 pandemic, the importance of vaccines has been widely recognized and
has led to increased research and development efforts. Vaccines also play a crucial role in …

There is a lack of scalable quantitative measures of reactivity that cover the full range of
functional groups in organic chemistry, ranging from highly unreactive C–C bonds to highly …

We describe libmolgrid, a general-purpose library for representing three-dimensional
molecules using multidimensional arrays of voxelized molecular data. libmolgrid provides …

The development of flexible composites is of great significance in the flexible electronic field.
In combination with machine learning technology, the introduction of artificial intelligence to …