Abstract: Method(s), apparatus, and system(s) are provided for filtering a set of data, the set of data comprising multiple data instances by: receiving a set of scores for the set of data; determining attention filtering information based on prior knowledge of one or more relationships between the data instances in said set of data and calculating attention relevancy weights corresponding to the data instances and the set of scores; and providing the attention filtering information to a machine learning, ML, technique or ML model.

Abstract: Method(s), apparatus and system(s) are provided for designing a compound exhibiting one or more desired property(ies) using a machine learning (ML) technique. This may be achieved by generating a second compound using the ML technique to modify a first compound based on the desired property(ies) and a set of rules for modifying compounds; scoring the second compound based on the desired property(ies); determining whether to repeat the generating step based on the scoring; and updating the ML technique based on the scoring prior to repeating the generating step.

Abstract: Methods and apparatus are provided for generating a graph neural network (GNN) model based on an entity-entity graph. The entity-entity graph comprising a plurality of entity nodes in which each entity node is connected to one or more entity nodes of the plurality of entity nodes by one or more corresponding relationship edges. The method comprising: generating an embedding based on data representative of the entity-entity graph for the GNN model, wherein the embedding comprises an attention weight assigned to each relationship edge of the entity-entity graph; and updating weights of the GNN model including the attention weights by minimising a loss function associated with at least the embedding; wherein the attention weights indicate the relevancy of each relationship edge between entity nodes of the entity-entity graph. The entity-entity graph may be filtered based on the attention weights of a trained GNN model.

Abstract: A system for determining biological entities of interest is described. The system comprises a user input module configured to receive a search term comprising a representation of a biological entity; a search module configured to determine which biological entities of a set have a known association with the biological entity of the search term, those having a known association being results and those not having a known association being non-results, wherein biological entities of the set are related to each other by parent-child relationships in a relationship tree; and an analysis module configured to determine biological entities of interest by identifying non-results that have one or more results within a boundary in the relationship tree.

Abstract: Method(s), apparatus, and computer-implemented method(s) are provided for training a machine learning (ML) technique to generate a property model for predicting whether a compound has a particular property. An iterative procedure/feedback loop may be performed for generating the property model, the procedure including: generating a prediction result list for a plurality of compounds and their association with the particular property based on the property model; validating the property model based on compounds from the prediction result list having an association with the particular property; and updating the property model based on the property model validation. The procedure/loop may be repeated using the updated property model until it is determined the property model has been validly trained.

Abstract: A system is disclosed for searching a set of biological entities. The system comprises: a user input module configured to receive a user input comprising a representation of a biological entity; a search module configured to determine which entities of a set of biological entities are associated with the user input; a visualisation module configured to render a visualisation of multiple biological entities of the set and of parent-child relationships between them; and an overlay module configured to render an association indicator visually indicating one or more biological entities of the visualisation that are associated with the user input.

Abstract: Method(s) and apparatus are provided for generating a selection model based on a machine learning (ML) technique, the selection model for selecting a shortlist of compounds requiring validation with a particular property.