Why apply AI to figure skating? Skaters can always keep pushing, higher, faster, stronger. OOFSkate is all about helping skaters figure out a way to rotate a little bit faster in their jumps or jump a little bit higher. The system helps skaters catch things that perhaps could pass an eye test, but that might allow them to target some high-value areas of opportunity. The artistic side of skating is much harder to evaluate than the technical elements because it's subjective.

The advantage of the DAG formalism comes at generation time.

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Retrosynthesis is one of the fundamental problems in organic chemistry. The task is to identify reactants that can be used to synthesize a specified product molecule. Recently, computer-aided retrosynthesis is finding renewed interest from both chemistry and computer science communities. Most existing approaches rely on template-based models that define subgraph matching rules, but whether or not a chemical reaction can proceed is not defined by hard decision rules. In this work, we propose a new approach to this task using the Conditional Graph Logic Network, a conditional graphical model built upon graph neural networks that learns when rules from reaction templates should be applied, implicitly considering whether the resulting reaction would be both chemically feasible and strategic. We also propose an efficient hierarchical sampling to alleviate the computation cost. While achieving a significant improvement of 8.2% over current state-of-the-art methods on the benchmark dataset, our model also offers interpretations for the prediction.

Enzymes, with their specific catalyzed reactions, are necessary for all aspects of life, enabling diverse biological processes and adaptations. Predicting enzyme functions is essential for understanding biological pathways, guiding drug development, enhancing bioproduct yields, and facilitating evolutionary studies.Addressing the inherent complexities, we introduce a new approach to annotating enzymes based on their catalyzed reactions. This method provides detailed insights into specific reactions and is adaptable to newly discovered reactions, diverging from traditional classifications by protein family or expert-derived reaction classes. We employ machine learning algorithms to analyze enzyme reaction datasets, delivering a much more refined view on the functionality of enzymes.Our evaluation leverages the largest enzyme-reaction dataset to date, derived from the SwissProt and Rhea databases with entries up to January 8, 2024. We frame the enzyme-reaction prediction as a retrieval problem, aiming to rank enzymes by their catalytic ability for specific reactions. With our model, we can recruit proteins for novel reactions and predict reactions in novel proteins, facilitating enzyme discovery and function annotation https://github.com/WillHua127/ReactZyme.

Deep learning-based reaction predictors have undergone significant architectural evolution.

In 1996 Nasa and the White House made the explosive announcement that the rock contained traces of Martian bugs. The meteorite, catalogued as Allen Hills (ALH) 84001, crashed onto the frozen wastes of Antarctica 13,000 years ago and was recovered in 1984. Photographs were released showing elongated segmented objects that appeared strikingly lifelike.