Exceptional molecules and materials with one or more extraordinary properties are both
technologically valuable and fundamentally interesting, because they often involve new …

Surface‐enhanced Raman spectroscopy (SERS), well acknowledged as a fingerprinting
and sensitive analytical technique, has exerted high applicational value in a broad range of …

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 …

Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing
reaction pathways from commercially available starting materials to a target molecule. Each …

Discovering new promising molecule candidates that could translate into effective drugs is a
key scientific pursuit. However, factors such as the vastness and discreteness of the …

Retrosynthesis is the task of proposing a series of chemical reactions to create a desired
molecule from simpler, buyable molecules. While previous works have proposed algorithms …

We herewith applied a priori a generic hit identification method (POEM) for difficult targets of
known three-dimensional structure, relying on the simple knowledge of physicochemical …

Determining whether a molecule can be synthesized is crucial for many aspects of chemistry
and drug discovery, allowing prioritization of experimental work and ranking molecules in de …

Structure-based drug design (SBDD) has gained popularity owing to its ability to develop
more potent drugs compared to conventional drug-discovery methods. The success of …

Generative drug design facilitates the creation of compounds effective against specific
pathogenic target proteins. This opens up the potential to discover novel compounds within …