Finding and developing new molecules is one of the great research endeavours of modern chemistry. From the development of new drugs to the creation of more sustainable materials, everything depends on ...

Developing new molecular compounds is crucial to address pressing challenges, from drug discovery to sustainable materials. However, discovering viable new molecules is challenging due to the vastness ...

Automating structural optimization of drug molecules for on-target potency by machine learning is an open challenge in chemistry. Here, we capitalize on the ability of chemical language models (CLMs) ...

Controlled generation of 3D molecules is highly valuable in drug design, enabling targeted modifications that preserve core structure and binding-relevant geometry while improving ...