In medicinal chemistry programs it is key to design and make compounds that are efficacious and safe. This is a long, complex and difficult multi-parameter optimization process, often including several properties with orthogonal trends. New methods for the automated design of compounds against profiles of multiple properties are thus of great value. Here we present a fragment-based reinforcement learning approach based on an actor-critic model, for the generation of novel molecules with optimal properties. The actor and the critic are both modelled with bidirectional long short-term memory (LSTM) networks. The AI method learns how to generate new compounds with desired properties by starting from an initial set of lead molecules and then improve these by replacing some of their fragments. A balanced binary tree based on the similarity of fragments is used in the generative process to bias the output towards structurally similar molecules. The method is demonstrated by a case study showing that 93% of the generated molecules are chemically valid, and a third satisfy the targeted objectives, while there were none in the initial set.

<p>In medicinal chemistry programs it is key to design and make compounds that are efficacious and safe. This is a long, complex and difficult multi-parameter optimization process, often including several properties with orthogonal trends. New methods for the automated design of compounds against profiles of multiple properties are thus of great value. Here we present a fragment-based reinforcement learning approach based on an actor-critic model, for the generation of novel molecules with optimal properties. The actor and the critic are both modelled with bidirectional long short-term memory (LSTM) networks. The AI method learns how to generate new compounds with desired properties by starting from an initial set of lead molecules and then improve these by replacing some of their fragments. A balanced binary tree based on the similarity of fragments is used in the generative process to bias the output towards structurally similar molecules. The method is demonstrated by a case study showing that 93% of the generated molecules are chemically valid, and a third satisfy the targeted objectives, while there were none in the initial set.</p>

The steel-making process in a Basic Oxygen Furnace (BOF) must meet a combination of target values such as the final melt temperature and upper limits of the carbon and phosphorus content of the final melt with minimum material loss. An optimal blow end time (cut-off point), where these targets are met, often relies on the experience and skill of the operators who control the process, using both collected sensor readings and an implicit understanding of how the process develops. If the precision of hitting the optimal cut-off point can be improved, this immediately increases productivity as well as material and energy efficiency, thus decreasing environmental impact and cost. We examine the usage of standard machine learning models to predict the end-point targets using a full production dataset. Various causes of prediction uncertainty are explored and isolated using a combination of raw data and engineered features. In this study, we reach robust temperature, carbon, and phosphorus prediction hit rates of 88, 92, and 89 pct, respectively, using a large production dataset.

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