相关论文: Deconstructing equivariant representations in mole…

Many scientific problems require to process data in the form of geometric graphs. Unlike generic graph data, geometric graphs exhibit symmetries of translations, rotations, and/or reflections. Researchers have leveraged such inductive bias…

Recent years have witnessed rapid advances in graph representation learning, with the continuous embedding approach emerging as the dominant paradigm. However, such methods encounter issues regarding parameter efficiency, interpretability,…

This paper studies the problem of predicting missing relationships between entities in knowledge graphs through learning their representations. Currently, the majority of existing link prediction models employ simple but intuitive scoring…

Synthetic polymers are versatile and widely used materials. Similar to small organic molecules, a large chemical space of such materials is hypothetically accessible. Computational property prediction and virtual screening can accelerate…

Quantum Machine Learning (QML) has emerged as a promising framework for exploring how quantum dynamics may enhance data processing tasks. Here we investigate Quantum Extreme Learning Machines (QELMs), a quantum analogue of classical Extreme…

Hybrid variational quantum algorithms are promising for solving practical problems, such as combinatorial optimization, quantum chemistry simulation, quantum machine learning, and quantum error correction on noisy quantum computers.…

Recently, a variety of new equivariant neural network model architectures have been proposed that generalize better over rotational and reflectional symmetries than standard models. These models are relevant to robotics because many…

Graph neural networks (GNNs) have shown considerable promise in computational chemistry. However, the limited availability of molecular data raises concerns regarding GNNs' ability to effectively capture the fundamental principles of…

High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…

Quantum Machine Learning (QML) models are aimed at learning from data encoded in quantum states. Recently, it has been shown that models with little to no inductive biases (i.e., with no assumptions about the problem embedded in the model)…

Automated reasoning and theorem proving have recently become major challenges for machine learning. In other domains, representations that are able to abstract over unimportant transformations, such as abstraction over translations and…

Representation learning on graphs has been gaining attention due to its wide applicability in predicting missing links, and classifying and recommending nodes. Most embedding methods aim to preserve certain properties of the original graph…

State-of-the-art deep learning systems often require large amounts of data and computation. For this reason, leveraging known or unknown structure of the data is paramount. Convolutional neural networks (CNNs) are successful examples of…

This work considers a computationally and statistically efficient parameter estimation method for a wide class of latent variable models---including Gaussian mixture models, hidden Markov models, and latent Dirichlet allocation---which…

Equivariant neural networks provide a principled framework for incorporating symmetry into learning architectures and have been extensively analyzed through the lens of their separation power, that is, the ability to distinguish inputs…

Previous work on symmetric group equivariant neural networks generally only considered the case where the group acts by permuting the elements of a single vector. In this paper we derive formulae for general permutation equivariant layers,…

We introduce a novel architecture for graph networks which is equivariant to any transformation in the coordinate embeddings that preserves the distance between neighbouring nodes. In particular, it is equivariant to the Euclidean and…

Many problems across computer vision and the natural sciences require the analysis of spherical data, for which representations may be learned efficiently by encoding equivariance to rotational symmetries. We present a generalized spherical…

Equivariant neural networks, whose hidden features transform according to representations of a group G acting on the data, exhibit training efficiency and an improved generalisation performance. In this work, we extend group invariant and…

Unsupervised machine learning models build an internal representation of their training data without the need for explicit human guidance or feature engineering. This learned representation provides insights into which features of the data…