Geometric latent diffusion models for 3d molecule generation

M Xu, AS Powers, RO Dror, S Ermon… - International …, 2023 - proceedings.mlr.press
Generative models, especially diffusion models (DMs), have achieved promising results for
generating feature-rich geometries and advancing foundational science problems such as …

Equivariance with learned canonicalization functions

SO Kaba, AK Mondal, Y Zhang… - International …, 2023 - proceedings.mlr.press
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 …

Self-supervised learning of split invariant equivariant representations

Q Garrido, L Najman, Y Lecun - arXiv preprint arXiv:2302.10283, 2023 - arxiv.org
Recent progress has been made towards learning invariant or equivariant representations
with self-supervised learning. While invariant methods are evaluated on large scale …

Pose-aware self-supervised learning with viewpoint trajectory regularization

J Wang, Y Chen, SX Yu - European Conference on Computer Vision, 2025 - Springer
Learning visual features from unlabeled images has proven successful for semantic
categorization, often by mapping different views of the same object to the same feature to …

Self-supervised learning with lie symmetries for partial differential equations

G Mialon, Q Garrido, H Lawrence… - Advances in …, 2023 - proceedings.neurips.cc
Abstract Machine learning for differential equations paves the way for computationally
efficient alternatives to numerical solvers, with potentially broad impacts in science and …

Equivariant representation learning via class-pose decomposition

GL Marchetti, G Tegnér, A Varava… - International …, 2023 - proceedings.mlr.press
We introduce a general method for learning representations that are equivariant to
symmetries of data. Our central idea is to decompose the latent space into an invariant factor …

Rethinking the benefits of steerable features in 3d equivariant graph neural networks

SH Wang, YC Hsu, J Baker, AL Bertozzi… - The Twelfth …, 2024 - openreview.net
Theoretical and empirical comparisons have been made to assess the expressive power
and performance of invariant and equivariant GNNs. However, there is currently no …

Vtae: Variational transformer autoencoder with manifolds learning

P Shamsolmoali, M Zareapoor, H Zhou… - IEEE Transactions on …, 2023 - ieeexplore.ieee.org
Deep generative models have demonstrated successful applications in learning non-linear
data distributions through a number of latent variables and these models use a non-linear …

A general theory of correct, incorrect, and extrinsic equivariance

D Wang, X Zhu, JY Park, M Jia, G Su… - Advances in …, 2024 - proceedings.neurips.cc
Although equivariant machine learning has proven effective at many tasks, success
depends heavily on the assumption that the ground truth function is symmetric over the …

Topological obstructions and how to avoid them

B Esmaeili, R Walters, H Zimmermann… - Advances in …, 2024 - proceedings.neurips.cc
Incorporating geometric inductive biases into models can aid interpretability and
generalization, but encoding to a specific geometric structure can be challenging due to the …