Machine learning-guided strategies for reaction conditions design and optimization

• Lung-Yi Chen and
• Yi-Pei Li

Beilstein J. Org. Chem. 2024, 20, 2476–2492, doi:10.3762/bjoc.20.212

• the platform and addressing safety concerns. On the other aspect, forward reaction prediction normally plays the role of validating the feasibility of a reaction pathway predicted by retrosynthetic models and to further enhance reaction yields by optimizing reaction parameters such as temperature

• proposed, we believe more research in this direction can be beneficial to the performance and reliability of machine learning models. Ideally, a unified standard data processing workflow should be established in the future to benefit various reaction prediction and synthesis tasks. Reaction representations

Models of necessity

• Timothy Clark and
• Martin G. Hicks

Beilstein J. Org. Chem. 2020, 16, 1649–1661, doi:10.3762/bjoc.16.137

• used far more often as descriptors in this context, although the adequacy of these descriptors for reaction prediction has been questioned [40]. The role of models in describing molecules and reactions for AI and ML Only thirty years’ ago, before the advent of everyday computer graphics programs and

In silico rationalisation of selectivity and reactivity in Pd-catalysed C–H activation reactions

• Liwei Cao,
• Mikhail Kabeshov,
• Steven V. Ley and
• Alexei A. Lapkin

Beilstein J. Org. Chem. 2020, 16, 1465–1475, doi:10.3762/bjoc.16.122

• automated reaction planning, as well as a starting point for microkinetic modelling. Keywords: C–H activation; density functional theory; reaction prediction; Introduction Periodically, our knowledge of chemistry is enriched with new transformations that provide significant breakthroughs by enabling new

• , reaction conditions, and so on [23]. In order to achieve accurate and efficient reaction prediction, a mechanism-based method was chosen to direct quantum chemistry calculations and predictions, see Figure 1. For the Pd(II)-catalysed C–H activation reactions, there are two main commonly accepted mechanisms