A transformer is the foundational architecture behind large language models designed to
handle sequential data by using mechanisms of self‐attention to weigh the importance of …

Traditional molecular string representations, such as SMILES, often pose challenges for AI-
driven molecular design due to their non-sequential depiction of molecular substructures. To …

By accelerating time-consuming processes with high efficiency, computing has become an
essential part of many modern chemical pipelines. Machine learning is a class of computing …

In deep learning for drug discovery, molecular representations are often based on
sequences, known as SMILES, which allow for straightforward implementation of natural …

The incredible capabilities of generative artificial intelligence models have inevitably led to
their application in the domain of drug discovery. It is therefore of tremendous interest to …

Oxidation states are the charges of atoms after their ionic approximation of their bonds,
which have been widely used in charge-neutrality verification, crystal structure …

Drug-induced cardiotoxicity is a major health concern which can lead to serious adverse
effects including life-threatening cardiac arrhythmias via the blockade of the voltage-gated …

Large-scale pre-training methodologies for chemical language models represent a
breakthrough in cheminformatics. These methods excel in tasks such as property prediction …

AI for drug discovery has been a research hotspot in recent years, and SMILES-based
language models has been increasingly applied in drug molecular design. However, no …

In recent years, deep learning methodologies have afforded unparalleled computational
advancements, from artistic generation and self-driving cars, to voice assistants and …