Although machine learning has been successfully used to propose novel molecules that
satisfy desired properties, it is still challenging to explore a large chemical space efficiently …

A general-purpose software package, termed DE Novo OPTimization of In/organic
Molecules (DENOPTIM), for de novo design and virtual screening of functional molecules is …

Machine Learning (ML) techniques face significant challenges when predicting advanced
chemical properties, such as yield, feasibility of chemical synthesis, and optimal reaction …

In silico modeling is a crucial milestone in modern drug design and development. Although
computer-aided approaches in this field are well-studied, the application of deep learning …

This short communication presents a generic mathematical programming formulation for
computer-aided molecular design (CAMD). A given CAMD problem, based on target …

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 …

The discovery of functional molecules is an expensive and time-consuming process,
exemplified by the rising costs of small molecule therapeutic discovery. One class of …

Artificial intelligence offers promising solutions for property prediction, compound design,
and retrosynthetic planning, which are expected to significantly accelerate the search for …

In recent years, deep molecular generative models have emerged as promising methods for
de novo molecular design. Thanks to the rapid advance of deep learning techniques, deep …

The application of computational approaches in drug discovery has been consolidated in
the last decades. These families of techniques are usually grouped under the common …