Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …

The COVID-19 pandemic has emphasized the need for novel drug discovery process.
However, the journey from conceptualizing a drug to its eventual implementation in clinical …

AI is undergoing a paradigm shift with the rise of models (eg, BERT, DALL-E, GPT-3) that are
trained on broad data at scale and are adaptable to a wide range of downstream tasks. We …

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 …

Application of deep learning techniques for de novo generation of molecules, termed as
inverse molecular design, has been gaining enormous traction in drug design. The …

Big data and machine learning are having an impact on most aspects of modern life, from
entertainment, commerce, and healthcare. Netflix knows which films and series people …

The application of artificial intelligence (AI) has been considered a revolutionary change in
drug discovery and development. In 2020, the AlphaFold computer program predicted …

We have developed a deep generative model, generative tensorial reinforcement learning
(GENTRL), for de novo small-molecule design. GENTRL optimizes synthetic feasibility …

Drug discovery and development pipelines are long, complex and depend on numerous
factors. Machine learning (ML) approaches provide a set of tools that can improve discovery …

Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides
opportunities for the discovery and development of innovative drugs. Various machine …