- ホーム
- > 洋書
- > 英文書
- > Science / Mathematics
Full Description
Building on the power of machine learning approaches, this guide shows how chemical space may be explored with computational experiments that can complement or replace empirical studies.
Contents
Enumeration and taxonomy of chemical space
Striding across chemical compound space with machine learning
The subspace of transition-metal compounds
Materials space
Synthesis planning through artifical intelligence
Autonomous discovery systems through robotics
Chemical reaction space
Graph-based approaches for reaction networks
Artificial intellience in reaction space exploration
Heterogeneous systems (reactions on surfaces)
Astrochemical reaction networks
Deep space of combustion chemistry
Kinetics of complex reacting systems
The nanoreactor
Explorative molecular dynamics
Sampling conformational space
Virtual reality for chemical explorations
