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Dominic Hall

dblp:346/0986 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2022
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Artificial intelligence and machine learning · 1 · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%
Artificial intelligence
1 paper
3D vision · 100%

Topics — the 3 heaviest of 4, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Computer vision › 3D vision
geometric deep learning
0.612022
Graphein - a Python Library for Geometric Deep Learning and Network Analysis on Biomolecular Structures and Interaction Networks · NeurIPS 2022
Bioinformatics and computational biology › structural biology
biomolecular structure
0.612022
Graphein - a Python Library for Geometric Deep Learning and Network Analysis on Biomolecular Structures and Interaction Networks · NeurIPS 2022
Bioinformatics and computational biology › molecular informatics › cheminformatics
molecular graph representation
0.612022
Graphein - a Python Library for Geometric Deep Learning and Network Analysis on Biomolecular Structures and Interaction Networks · NeurIPS 2022

Methods — techniques the papers use, named apart from their topics

surface-mesh representation · 1.1graph neural network libraries · 1.1
YearPublicationVenuePosition
2022 Graphein - a Python Library for Geometric Deep Learning and Network Analysis on Biomolecular Structures and Interaction Networks
abstract
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
Arian Rokkum Jamasb, Ramón Viñas 0001, Eric Ma, Yuanqi Du, Charles Harris, Dominic Hall, Pietro Liò, Tom L. Blundell
NeurIPS7