abstraction
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- Information Technology > Artificial Intelligence > Representation & Reasoning (1.00)
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- Information Technology > Artificial Intelligence > Machine Learning > Learning Graphical Models > Undirected Networks > Markov Models (0.46)
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XIMP: Cross Graph Inter-Message Passing for Molecular Property Prediction
Ehrlich, Anatol, Kummer, Lorenz, Voracek, Vojtech, Bause, Franka, Kriege, Nils M.
Accurate molecular property prediction is central to drug discovery, yet graph neural networks often underperform in data-scarce regimes and fail to surpass traditional fingerprints. We introduce cross-graph inter-message passing (XIMP), which performs message passing both within and across multiple related graph representations. For small molecules, we combine the molecular graph with scaffold-aware junction trees and pharmacophore-encoding extended reduced graphs, integrating complementary abstractions. While prior work is either limited to a single abstraction or non-iterative communication across graphs, XIMP supports an arbitrary number of abstractions and both direct and indirect communication between them in each layer. Across ten diverse molecular property prediction tasks, XIMP outperforms state-of-the-art baselines in most cases, leveraging interpretable abstractions as an inductive bias that guides learning toward established chemical concepts, enhancing generalization in low-data settings.
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Coarsening Causal DAG Models
Madaleno, Francisco, Misra, Pratik, Markham, Alex
Directed acyclic graphical (DAG) models are a powerful tool for representing causal relationships among jointly distributed random variables, especially concerning data from across different experimental settings. However, it is not always practical or desirable to estimate a causal model at the granularity of given features in a particular dataset. There is a growing body of research on causal abstraction to address such problems. We contribute to this line of research by (i) providing novel graphical identifiability results for practically-relevant interventional settings, (ii) proposing an efficient, provably consistent algorithm for directly learning abstract causal graphs from interventional data with unknown intervention targets, and (iii) uncovering theoretical insights about the lattice structure of the underlying search space, with connections to the field of causal discovery more generally. As proof of concept, we apply our algorithm on synthetic and real datasets with known ground truths, including measurements from a controlled physical system with interacting light intensity and polarization.
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- North America > United States > New York > Broome County > Binghamton (0.04)
- Europe > United Kingdom > England > Oxfordshire > Oxford (0.04)
- Europe > Denmark > Capital Region > Copenhagen (0.04)