Abstract: A neural network model is generated for drug efficacy prediction in treatment of genetic disease from a dataset correlating biomolecular data for disease-cell samples with drug efficacy values for a plurality of drugs, including defining training data pairs each including biomolecular data for a sample represented in the dataset and a string representation of a drug represented in the dataset; and using the training data pairs and the drug efficacy values corresponding to respective pairs to train weights of the model including a first attention-based encoder which encodes the biomolecular data of each pair, to produce encoded biomolecular data, a second attention-based encoder which encodes the string representation of each pair, to produce encoded string data, and a set of neural network layers which process the encoded biomolecular and string data for each pair, to produce a model output corresponding to drug efficacy.

Abstract: Provide a reinforcement learning model including an agent and a critic; the critic includes a neural network pre-trained to generate, from input biomolecular data characterizing tissue cells and input compound data defining a compound molecule, a property value for said biomolecular action of that molecule on those tissue cells. The agent includes a neural network adapted to generate the compound data in dependence on input biomolecular data. Supply biomolecular data characterizing patient tissue cells to the agent and supply that data, and the compound data generated therefrom, to the critic to obtain a property value in an iterative training process in which reward values, dependent on the property values, are used to progressively train the agent to optimize the reward value. After training the agent, supply target biomolecular data, characterizing the target tissue cells, to the agent to generate compound data corresponding to a set of drug compounds.

Abstract: Methods and systems are provided for identifying drug compounds for targeting proteins in tissue cells. Such a method includes providing a neural network model which comprises an attention-based protein encoder and a molecular decoder. The protein encoder is pretrained in an autoencoder architecture to encode an input protein sequence into an output vector in a latent space representing proteins. The molecular decoder is pretrained in an autoencoder architecture to generate compound data, defining a compound molecule, from an input vector in a latent space representing molecules. The protein encoder and molecular decoder are coupled such that the input vector of the molecular decoder is dependent on the output vector of the protein encoder for an input protein sequence.

Abstract: A neural network model is generated for drug efficacy prediction in treatment of genetic disease from a dataset correlating biomolecular data for disease-cell samples with drug efficacy values for a plurality of drugs, including defining training data pairs each including biomolecular data for a sample represented in the dataset and a string representation of a drug represented in the dataset; and using the training data pairs and the drug efficacy values corresponding to respective pairs to train weights of the model including a first attention-based encoder which encodes the biomolecular data of each pair, to produce encoded biomolecular data, a second attention-based encoder which encodes the string representation of each pair, to produce encoded string data, and a set of neural network layers which process the encoded biomolecular and string data for each pair, to produce a model output corresponding to drug efficacy.

Abstract: Provide a reinforcement learning model including an agent and a critic; the critic includes a neural network pre-trained to generate, from input biomolecular data characterizing tissue cells and input compound data defining a compound molecule, a property value for said biomolecular action of that molecule on those tissue cells. The agent includes a neural network adapted to generate the compound data in dependence on input biomolecular data. Supply biomolecular data characterizing patient tissue cells to the agent and supply that data, and the compound data generated therefrom, to the critic to obtain a property value in an iterative training process in which reward values, dependent on the property values, are used to progressively train the agent to optimize the reward value. After training the agent, supply target biomolecular data, characterizing the target tissue cells, to the agent to generate compound data corresponding to a set of drug compounds.