9 accepted papers
We study the problem of transformation inversion on general Lie groups: a datum is transformed by an unknown group element, and the goal is to recover an inverse transformation that maps it back to the original data distribution. We take a probabilistic view and model the posterior over transformati…
Effectively leveraging prior knowledge of a system’s physics is crucial for applications of machine learning to scientific domains. Previous approaches mostly focused on incorporating physical insights at the architectural level. In this paper, we propose a framework to leverage physical information…
Equivariance encodes known symmetries into neural networks, often enhancing generalization. However, equivariant networks cannot *break* symmetries: the output of an equivariant network must, by definition, have at least the same self-symmetries as its input. This poses an important problem, both (1…
Causal representation learning (CRL) enhances machine learning models' robustness and generalizability by learning structural causal models associated with data-generating processes. We focus on a family of CRL methods that uses contrastive data pairs in the observable space, generated before and af…
Generating novel crystalline materials has potential to lead to advancements in fields such as electronics, energy storage, and catalysis. The defining characteristic of crystals is their symmetry, which plays a central role in determining their physical properties. However, existing crystal generat…
Symmetry-based neural networks often constrain the architecture in order to achieve invariance or equivariance to a group of transformations. In this paper, we propose an alternative that avoids this architectural constraint by learning to produce canonical representations of the data. These canonic…
Equivariant networks are specifically designed to ensure consistent behavior with respect to a set of input transformations, leading to higher sample efficiency and more accurate and robust predictions. However, redesigning each component of prevalent deep neural network architectures to achieve cho…
Supervised learning with deep models has tremendous potential for applications in materials science. Recently, graph neural networks have been used in this context, drawing direct inspiration from models for molecules. However, materials are typically much more structured than molecules, which is a…
We identify and formalize a fundamental gradient descent phenomenon resulting in a learning proclivity in over-parameterized neural networks. Gradient Starvation arises when cross-entropy loss is minimized by capturing only a subset of features relevant for the task, despite the presence of other pr…