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Graphein - a Python Library for Geometric Deep Learning and Network Analysis on Biomolecular Structures and Interaction Networks
Arian Jamasb · Ramon Viñas Torné · Eric Ma · Yuanqi Du · Charles Harris · Kexin Huang · Dominic Hall · Pietro Lió · Tom Blundell

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Event URL: https://openreview.net/forum?id=nNof5wC9kD »

Geometric deep learning has broad applications in biology, a domain where relational structure in data is often intrinsic to modelling the underlying phenomena. Currently, efforts in both geometric deep learning and, more broadly, deep learning applied to biomolecular tasks have been hampered by a scarcity of appropriate datasets accessible to domain specialists and machine learning researchers alike. To address this, we introduce Graphein as a turn-key tool for transforming raw data from widely-used bioinformatics databases into machine learning-ready datasets in a high-throughput and flexible manner. Graphein is a Python library for constructing graph and surface-mesh representations of biomolecular structures, such as proteins, nucleic acids and small molecules, and biological interaction networks for computational analysis and machine learning. Graphein provides utilities for data retrieval from widely-used bioinformatics databases for structural data, including the Protein Data Bank, the AlphaFold Structure Database, chemical data from ZINC and ChEMBL, and for biomolecular interaction networks from STRINGdb, BioGrid, TRRUST and RegNetwork. The library interfaces with popular geometric deep learning libraries: DGL, Jraph, PyTorch Geometric and PyTorch3D though remains framework agnostic as it is built on top of the PyData ecosystem to enable inter-operability with scientific computing tools and libraries. Graphein is designed to be highly flexible, allowing the user to specify each step of the data preparation, scalable to facilitate working with large protein complexes and interaction graphs, and contains useful pre-processing tools for preparing experimental files. Graphein facilitates network-based, graph-theoretic and topological analyses of structural and interaction datasets in a high-throughput manner. We envision that Graphein will facilitate developments in computational biology, graph representation learning and drug discovery. \Availability and implementation: Graphein is written in Python. Source code, example usage and tutorials, datasets, and documentation are made freely available under the MIT License at the following URL: https://anonymous.4open.science/r/graphein-3472/README.md

Author Information

Arian Jamasb (University of Cambridge)
Ramon Viñas Torné (University of Cambridge)
Eric Ma (PyMC Labs)
Eric Ma

Eric is a Principal Data Scientist at Moderna supporting research data science. Prior to Moderna, he was at the Novartis Institutes for Biomedical Research conducting biomedical data science research with a focus on using Bayesian statistical methods in the service of making medicines for patients. Prior to Novartis, he was an Insight Health Data Fellow in the summer of 2017 and defended his doctoral thesis in the Department of Biological Engineering at MIT in the spring of 2017. Eric is also an open-source software developer and has led the development of pyjanitor, a clean API for cleaning data in Python, and nxviz, a visualization package for NetworkX. In addition, he gives back to the open-source community through code contributions to multiple projects. His personal life motto is found in the Gospel of Luke 12:48.

Yuanqi Du (Cornell University)
Charles Harris (University of Cambridge)
Kexin Huang (Harvard University)
Dominic Hall (University of Cambridge)
Pietro Lió (University of Cambridge)
Tom Blundell

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