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Abstract Statistical relational learning (SRL) and graph neural networks (GNNs) are two powerful approaches for learning and inference over graphs. Typically, they are evaluated in terms of simple metrics such as accuracy over individual node labels. Complexaggregate graph queries(AGQ) involving multiple nodes, edges, and labels are common in the graph mining community and are used to estimate important network properties such as social cohesion and influence. While graph mining algorithms support AGQs, they typically do not take into account uncertainty, or when they do, make simplifying assumptions and do not build full probabilistic models. In this paper, we examine the performance of SRL and GNNs on AGQs over graphs with partially observed node labels. We show that, not surprisingly, inferring the unobserved node labels as a first step and then evaluating the queries on the fully observed graph can lead to sub-optimal estimates, and that a better approach is to compute these queries as an expectation under the joint distribution. We propose a sampling framework to tractably compute the expected values of AGQs. Motivated by the analysis of subgroup cohesion in social networks, we propose a suite of AGQs that estimate the community structure in graphs. In our empirical evaluation, we show that by estimating these queries as an expectation, SRL-based approaches yield up to a 50-fold reduction in average error when compared to existing GNN-based approaches.
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Masked graph modeling for molecule generation
Abstract De novo, in-silico design of molecules is a challenging problem with applications in drug discovery and material design. We introduce a masked graph model, which learns a distribution over graphs by capturing conditional distributions over unobserved nodes (atoms) and edges (bonds) given observed ones. We train and then sample from our model by iteratively masking and replacing different parts of initialized graphs. We evaluate our approach on the QM9 and ChEMBL datasets using the GuacaMol distribution-learning benchmark. We find that validity, KL-divergence and Fréchet ChemNet Distance scores are anti-correlated with novelty, and that we can trade off between these metrics more effectively than existing models. On distributional metrics, our model outperforms previously proposed graph-based approaches and is competitive with SMILES-based approaches. Finally, we show our model generates molecules with desired values of specified properties while maintaining physiochemical similarity to the training distribution.
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- Award ID(s):
- 1922658
- PAR ID:
- 10231155
- Publisher / Repository:
- Nature Publishing Group
- Date Published:
- Journal Name:
- Nature Communications
- Volume:
- 12
- Issue:
- 1
- ISSN:
- 2041-1723
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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