The pursuit of sustainable energy utilization arouses increasing interest in efficiently
producing durable battery materials and catalysts with minimum environmental impact. As …

In this Perspective, we summarize recent progress in polymerization-induced self-assembly
(PISA) for the rational synthesis of block copolymer nanoparticles with various …

Abstract We present the Open Graph Benchmark (OGB), a diverse set of challenging and
realistic benchmark datasets to facilitate scalable, robust, and reproducible graph machine …

Drug development is a long process whose main content includes drug synthesis, drug
delivery, and drug evaluation. Compared with conventional drug development procedures …

While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

Motivation While drug combination therapies are a well-established concept in cancer
treatment, identifying novel synergistic combinations is challenging due to the size of …

In qualitative or quantitative studies of structure–activity relationships (SARs), machine
learning (ML) models are trained to recognize structural patterns that differentiate between …

Quantum computing has rapidly advanced in recent years due to substantial development in
both hardware and algorithms. These advances are carrying quantum computers closer to …

Drug discovery utilizes chemical biology and computational drug design approaches for the
efficient identification and optimization of lead compounds. Chemical biology is mostly …

Computer-aided drug discovery/design methods have played a major role in the
development of therapeutically important small molecules for over three decades. These …