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Drug Discovery

62 papers with code · Medical

Drug discovery is the task of applying machine learning to discover new candidate drugs.

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Atomic Convolutional Networks for Predicting Protein-Ligand Binding Affinity

30 Mar 2017deepchem/deepchem

The atomic convolutional neural network is trained to predict the experimentally determined binding affinity of a protein-ligand complex by direct calculation of the energy associated with the complex, protein, and ligand given the crystal structure of the binding pose.

DRUG DISCOVERY

Self-Normalizing Neural Networks

NeurIPS 2017 bioinf-jku/SNNs

We introduce self-normalizing neural networks (SNNs) to enable high-level abstract representations.

DRUG DISCOVERY PULSAR PREDICTION

Gated Graph Sequence Neural Networks

17 Nov 2015Microsoft/gated-graph-neural-network-samples

Graph-structured data appears frequently in domains including chemistry, natural language semantics, social networks, and knowledge bases.

DRUG DISCOVERY GRAPH CLASSIFICATION NODE CLASSIFICATION SQL-TO-TEXT

An Overview of Multi-Task Learning in Deep Neural Networks

15 Jun 2017HazyResearch/metal

Multi-task learning (MTL) has led to successes in many applications of machine learning, from natural language processing and speech recognition to computer vision and drug discovery.

DRUG DISCOVERY MULTI-TASK LEARNING SPEECH RECOGNITION

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

29 Nov 2018molecularsets/moses

Generative models are becoming the tools of choice for the discovery of new molecules and materials.

DRUG DISCOVERY

SchNet - a deep learning architecture for molecules and materials

J. Chem. Phys. 2017 atomistic-machine-learning/schnetpack

Deep learning has led to a paradigm shift in artificial intelligence, including web, text and image search, speech recognition, as well as bioinformatics, with growing impact in chemical physics.

DRUG DISCOVERY FORMATION ENERGY IMAGE RETRIEVAL SPEECH RECOGNITION

JAX, M.D.: End-to-End Differentiable, Hardware Accelerated, Molecular Dynamics in Pure Python

9 Dec 2019google/jax-md

Finally, since all of the simulation code is written in Python, researchers can have unprecedented flexibility in setting up experiments without having to edit any low-level C++ or CUDA code.

DRUG DISCOVERY