CLOUD, a BERT-style model pretrained on 6.3 million crystal structures with a new symmetry-aware string encoding (SCOPE), gives competitive property predictions and, when combined with the Debye model, extrapolates heat capacity to arbitrary temperatures.
Non-convolutional Graph Neural Networks
1 Pith paper cite this work. Polarity classification is still indexing.
abstract
Rethink convolution-based graph neural networks (GNN) -- they characteristically suffer from limited expressiveness, over-smoothing, and over-squashing, and require specialized sparse kernels for efficient computation. Here, we design a simple graph learning module entirely free of convolution operators, coined random walk with unifying memory (RUM) neural network, where an RNN merges the topological and semantic graph features along the random walks terminating at each node. Relating the rich literature on RNN behavior and graph topology, we theoretically show and experimentally verify that RUM attenuates the aforementioned symptoms and is more expressive than the Weisfeiler-Lehman (WL) isomorphism test. On a variety of node- and graph-level classification and regression tasks, RUM not only achieves competitive performance, but is also robust, memory-efficient, scalable, and faster than the simplest convolutional GNNs.
citation-role summary
citation-polarity summary
fields
cond-mat.mtrl-sci 1years
2025 1verdicts
CONDITIONAL 1roles
background 1polarities
unclear 1representative citing papers
citing papers explorer
-
CLOUD: A Scalable and Physics-Informed Foundation Model for Crystal Representation Learning
CLOUD, a BERT-style model pretrained on 6.3 million crystal structures with a new symmetry-aware string encoding (SCOPE), gives competitive property predictions and, when combined with the Debye model, extrapolates heat capacity to arbitrary temperatures.