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CHARACTERIZATION OF INTERACTIONS BETWEEN COMPOUNDS AND POLYMERS USING POSE ENSEMBLES
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Title:
CHARACTERIZATION OF INTERACTIONS BETWEEN COMPOUNDS AND POLYMERS USING POSE ENSEMBLES
Author:
STAFFORD, Kate
;
GNIEWEK, Pawel
;
ANDERSON, Brandon
;
WORLEY, Bradley
;
VAN DEN BEDEM, Henry
Subjects:
ANALOGUE COMPUTERS
;
CALCULATING
;
COMPUTING
;
COUNTING
;
ELECTRIC DIGITAL DATA PROCESSING
;
INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS
;
MANUFACTURE OR TREATMENT OF NANOSTRUCTURES
;
MEASUREMENT OR ANALYSIS OF NANOSTRUCTURES
;
NANOTECHNOLOGY
;
PERFORMING OPERATIONS
;
PHYSICS
;
SPECIFIC USES OR APPLICATIONS OF NANOSTRUCTURES
;
TRANSPORTING
Description:
Systems and methods for characterizing an interaction between a compound and a polymer include obtaining a plurality of sets of atomic coordinates. Each set of atomic coordinates comprises the compound bound to the polymer in a corresponding pose in a plurality of poses. Each respective set of atomic coordinates, or an encoding thereof, is sequentially inputted into a neural network, to obtain a corresponding initial embedding as output, thereby obtaining a plurality of initial embeddings. Each initial embedding corresponds to a set of atomic coordinates in the plurality of sets of atomic coordinates. An attention mechanism is applied to the plurality of initial embeddings, in concatenated form, to obtain an attention embedding. A pooling function is applied to the attention embedding to derive a pooled embedding. The pooled embedding is inputted into a model to obtain an interaction score of the interaction between the compound and the polymer. Des systèmes et des procédés pour caractériser une interaction entre un composé et un polymère comprennent l'obtention d'une pluralité d'ensembles de coordonnées atomiques. Chaque ensemble de coordonnées atomiques comprend le composé lié au polymère dans une pose correspondante parmi une pluralité de poses. Chaque ensemble respectif de coordonnées atomiques ou un codage de ceux-ci est entré séquentiellement dans un réseau neuronal pour obtenir une incorporation initiale correspondante en tant que sortie, ce qui permet d'obtenir une pluralité d'incorporations initiales. Chaque incorporation initiale correspond à un ensemble de coordonnées atomiques dans la pluralité d'ensembles de coordonnées atomiques. Un mécanisme d'attention est appliqué à la pluralité d'incorporations initiales, sous forme concaténée, pour obtenir une incorporation d'attention. Une fonction de regroupement est appliquée à l'incorporation d'attention pour dériver une incorporation groupée. L'incorporation groupée est entrée dans un modèle pour obtenir un score d'interaction de l'interaction entre le composé et le polymère.
Creation Date:
2023
Language:
English;French
Source:
esp@cenet
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