Elton Pan†, Soonhyoung Kwon‡, Sulin Liu†, Mingrou Xie‡, Alexander Hoffman†, Yifei Duan†, Thorben Prein§, Killian Sheriff†, Yuriy Roman-Leshkov ...

The NRC‑Fields Mathematical Sciences Collaboration Centre is an innovative research hub that is home to scientists from the National Research Council of Canada (NRC) and the Fields Institute for ...

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 ...

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 ...

Not long ago, creating a solid presentation, a clean infographic, or a sharp data visualization meant you either knew your way around design software or you paid someone who did. That has changed, ...

Abstract: Designing new molecules is essential for drug discovery and material science. Recently, deep generative models that aim to model molecule distribution have made promising progress in ...

Graphene, a sort-of ‘miracle’ material derived from graphite, was adapted over a decade ago as a potentially revolutionary alternative to silicon and other minerals for the manufacturing of dozens of ...

Xie’s answer was a confident yes. But he couldn’t predict how swiftly this vision would materialize—or just how transformative its applications would prove to be. Diffusion generation process for a ...

The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jctc.4c00190. GPU utilization curve of models with the different number ...

Semaglutide, a glucagon-like peptide-1 receptor agonist, has been shown to reduce the risk of adverse cardiovascular events in patients with diabetes. Whether semaglutide can reduce cardiovascular ...