相关论文: Deconstructing equivariant representations in mole…

Learning to predict agent motions with relationship reasoning is important for many applications. In motion prediction tasks, maintaining motion equivariance under Euclidean geometric transformations and invariance of agent interaction is a…

In recent years, deep learning techniques have shown great success in various tasks related to inverse problems, where a target quantity of interest can only be observed through indirect measurements by a forward operator. Common approaches…

Variational quantum algorithms are the leading candidate for advantage on near-term quantum hardware. When training a parametrized quantum circuit in this setting to solve a specific problem, the choice of ansatz is one of the most…

Molecular graphs generally contain subgraphs (known as groups) that are identifiable and significant in composition, functionality, geometry, etc. Flat latent representations (node embeddings or graph embeddings) fail to represent, and…

Coarse-grained models are a core computational tool in theoretical chemistry and biophysics. A judicious choice of a coarse-grained model can yield physical insight by isolating the essential degrees of freedom that dictate the…

Equivariance guarantees that a model's predictions capture key symmetries in data. When an image is translated or rotated, an equivariant model's representation of that image will translate or rotate accordingly. The success of…

Quantum Graph Neural Networks (QGNNs) offer a promising approach to combining quantum computing with graph-structured data processing. While classical Graph Neural Networks (GNNs) are scalable and robust, existing QGNNs often lack…

Equivariant neural networks incorporate symmetries through group actions, embedding them as an inductive bias to improve performance. Existing methods learn an equivariant action on the latent space, or design architectures that are…

In recent years, neural implicit representations have made remarkable progress in modeling of 3D shapes with arbitrary topology. In this work, we address two key limitations of such representations, in failing to capture local 3D geometric…

The translation equivariance of convolutions can make convolutional neural networks translation equivariant or invariant. Equivariance to other transformations (e.g. rotations, affine transformations, scalings) may also be desirable as soon…

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 and the symmetry group itself. The components semantically…

This chapter discusses the importance of incorporating three-dimensional symmetries in the context of statistical learning models geared towards the interpolation of the tensorial properties of atomic-scale structures. We focus on Gaussian…

Tackling molecular optimization problems using conventional computational methods is challenging, because the determination of the optimized configuration is known to be an NP-hard problem. Recently, there has been increasing interest in…

This work addresses one-shot set and graph generation, and, more specifically, the parametrization of probabilistic decoders that map a vector-shaped prior to a distribution over sets or graphs. Sets and graphs are most commonly generated…

Understanding how neural representations respond to geometric transformations is essential for evaluating whether learned features preserve meaningful spatial structure. Existing approaches primarily assess robustness primarily by comparing…

Generative modeling of symmetric densities has a range of applications in AI for science, from drug discovery to physics simulations. The existing generative modeling paradigm for invariant densities combines an invariant prior with an…

This paper presents primarily two Euclidean embeddings of the quotient space generated by matrices that are identified modulo arbitrary row permutations. The original application is in deep learning on graphs where the learning task is…

Soft, porous mechanical metamaterials exhibit pattern transformations that may have important applications in soft robotics, sound reduction and biomedicine. To design these innovative materials, it is important to be able to simulate them…

Spherical data is found in many applications. By modeling the discretized sphere as a graph, we can accommodate non-uniformly distributed, partial, and changing samplings. Moreover, graph convolutions are computationally more efficient than…

Many quantities we are interested in predicting are geometric tensors; we refer to this class of problems as geometric prediction. Attempts to perform geometric prediction in real-world scenarios have been limited to approximating them…