The proof, known to be so hard that a mathematician once offered 10 martinis to whoever could figure it out, uses number ...

Abstract: We propose a novel approach for model reduction in kinetic models of mass-action chemical reaction networks(CRN), based on the Kron reduction of the species-reaction graph associated with ...

Abstract: Transformer models have demonstrated impressive performance across various domains, yet their application to non-NLP fields, such as chemical and biological informatics, remains challenging ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Molecular Dynamics simulations are indispensable tools for comprehending the dynamic ...

Members of the Nobel Committee for Chemistry hold a model of a metal-organic framework during the 2025 prize announcement in Stockholm on October 8. Jonathan Nackstrand / AFP via Getty Images Three ...

Three scientists won the Nobel Prize in chemistry Wednesday for their development of new molecular structures that can trap vast quantities of gas inside, laying the groundwork to potentially suck ...

Many successful machine learning models for molecular property prediction rely on Lewis structure representations, commonly encoded as SMILES strings. However, a key limitation arises with molecules ...