Abstract: A method of ranking a plurality of target candidates for a ligand of interest includes calculating first binding affinities for at least a first portion of the plurality of target candidates based on (i) structural information about the plurality of target candidates and (ii) free energy calculations for one or more molecular poses of interest. The method also includes predicting, using a machine learning model, potency values, second binding affinities, or both for at least a second portion of the plurality of target candidates with the ligand. The method also includes generating a list of recommended targets by querying a knowledge graph. The method also includes computing scores for the plurality of target candidates by integrating two or more of the estimated first binding affinities, the predicted potency values, the predicted second binding affinities, or the generated list of recommended targets.

Abstract: Methods, systems, and apparatus, including computer programs encoded on computer storage media, for battery defect identification. One of the methods includes receiving battery test data of a battery cell. The battery test data includes data of at least one battery cell property in a battery test during at least one portion of a battery cycle. The battery test includes applying one or more pulses on the battery cell. The battery test data of the battery cell is provided as input to a machine learning model running on the computing system to predict whether the battery cell will experience catastrophic fade. The machine learning model has been trained using training data including battery test data of battery cells that experienced catastrophic fade. A prediction result for the battery cell is automatically generated by the machine learning model. An action is taken based on the prediction result for the battery cell.

Abstract: Methods, systems, and apparatus, including computer programs encoded on computer storage media, for battery performance prediction. One of the methods includes actions of receiving battery test data of a battery cell. The battery test data includes data of at least one battery cell property of at least two battery tests. Each battery test includes applying pulses on the battery cell during a battery cycle. The battery test data is provided as input to a machine learning system to predict battery cell performance. The machine learning system includes a machine learning model that has been trained using training data includes test data of battery cells that reached respective end of life (EOL) cycles. In response, a prediction result for the battery cell is automatically generated by the machine learning model. The prediction result indicates an EOL cycle of the battery cell. An action is taken based on the prediction result.

Abstract: Methods, systems, and apparatus, including computer programs encoded on computer storage media, for battery performance prediction. One of the methods includes actions of receiving battery test data of a battery cell. The battery test data includes data of at least one battery cell property of at least two battery tests. Each battery test includes applying pulses on the battery cell during a battery cycle. The battery test data is provided as input to a machine learning system to predict battery cell performance. The machine learning system includes a machine learning model that has been trained using training data includes test data of battery cells that reached respective end of life (EOL) cycles. In response, a prediction result for the battery cell is automatically generated by the machine learning model. The prediction result indicates an EOL cycle of the battery cell. An action is taken based on the prediction result.

Abstract: Methods, systems, and apparatus, including computer programs encoded on computer storage media, for battery defect identification. One of the methods includes receiving battery test data of a battery cell. The battery test data includes data of at least one battery cell property in a battery test during at least one portion of a battery cycle. The battery test includes applying one or more pulses on the battery cell. The battery test data of the battery cell is provided as input to a machine learning model running on the computing system to predict whether the battery cell will experience catastrophic fade. The machine learning model has been trained using training data including battery test data of battery cells that experienced catastrophic fade. A prediction result for the battery cell is automatically generated by the machine learning model. An action is taken based on the prediction result for the battery cell.