The field of predictive chemistry relates to the development of models able to describe how
molecules interact and react. It encompasses the long-standing task of computer-aided …

Retrosynthesis aims to efficiently plan the synthesis of desirable chemicals by strategically
breaking down molecules into readily available building block compounds. Having a long …

Spatial temporal forecasting plays an important role in improving the quality and
performance of Intelligent Transportation Systems. This task is rather challenging due to the …

Diffusion models, as a novel generative paradigm, have achieved remarkable success in
various image generation tasks such as image inpainting, image-to-text translation, and …

Graph neural networks (GNNs), which are capable of learning representations from
graphical data, are naturally suitable for modeling molecular systems. This review …

Retrosynthesis, which aims to find a route to synthesize a target molecule from commercially
available starting materials, is a critical task in drug discovery and materials design …

Retrosynthetic planning, which aims to find a reaction pathway to synthesize a target
molecule, plays an important role in chemistry and drug discovery. This task is usually …

Multi-step retrosynthetic route planning (MRRP) is the core task in synthetic chemistry, in
which chemists recursively deconstruct a target molecule to find a set of reactants that make …

Retrosynthetic planning aims to devise a complete multi-step synthetic route from starting
materials to a target molecule. Current strategies use a decoupled approach of single-step …

Retrosynthetic planning, which aims to identify synthetic pathways for target molecules from
starting materials, is a fundamental problem in synthetic chemistry. Computer-aided …