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11/07/2021
Structure-aware generation of drug-like molecules
Structure-based drug design involves finding ligand molecules that exhib...
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06/09/2021
Attentional meta-learners are polythetic classifiers
Polythetic classifications, based on shared patterns of features that ne...
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12/09/2020
Utilising Graph Machine Learning within Drug Discovery and Development
Graph Machine Learning (GML) is receiving growing interest within the ph...
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09/30/2020
The Role of Isomorphism Classes in Multi-Relational Datasets
Multi-interaction systems abound in nature, from colloidal suspensions t...
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09/29/2020
Message Passing Neural Processes
Neural Processes (NPs) are powerful and flexible models able to incorpor...
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06/24/2020
Uncertainty in Neural Relational Inference Trajectory Reconstruction
Neural networks used for multi-interaction trajectory reconstruction lac...
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06/12/2020
On Second Order Behaviour in Augmented Neural ODEs
Neural Ordinary Differential Equations (NODEs) are a new class of models...
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06/24/2019
Proximal Distilled Evolutionary Reinforcement Learning
Reinforcement Learning (RL) has recently achieved tremendous success due...
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05/21/2019
Factorised Neural Relational Inference for Multi-Interaction Systems
Many complex natural and cultural phenomena are well modelled by systems...
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05/12/2019
On Graph Classification Networks, Datasets and Baselines
Graph classification receives a great deal of attention from the non-Euc...
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03/31/2019
Clique pooling for graph classification
We propose a novel graph pooling operation using cliques as the unit poo...
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10/22/2018