Traditional computational approaches to design chemical species are limited by the need to
compute properties for a vast number of candidates, eg, by discriminative modeling …

Quantitative structure–activity relationship (QSAR) modelling, an approach that was
introduced 60 years ago, is widely used in computer-aided drug design. In recent years …

REINVENT 4 is a modern open-source generative AI framework for the design of small
molecules. The software utilizes recurrent neural networks and transformer architectures to …

Because of the strong relationship between the desired molecular activity and its structural
core, the screening of focused, core-sharing chemical libraries is a key step in lead …

Reinforcement learning (RL) is a powerful and flexible paradigm for searching for solutions
in high-dimensional action spaces. However, bridging the gap between playing computer …

Recently, we have released the de novo design platform REINVENT in version 2.0. This
improved and extended iteration supports far more features and scoring function …

Deep Generative AI has been a long-standing essential topic in the machine learning
community, which can impact a number of application areas like text generation and …

The suitability of small molecules as oral drugs is often assessed by simple physicochemical
rules, the application of ligand efficiency scores or by composite scores based on …

Crystalline organic semiconductors are known to have improved charge carrier mobility and
exciton diffusion length in comparison to their amorphous counterparts. Certain organic …

A plethora of AI-based techniques now exists to conduct de novo molecule generation that
can devise molecules conditioned towards a particular endpoint in the context of drug …