相关论文: Deconstructing equivariant representations in mole…

A number of machine learning tasks entail a high degree of invariance: the data distribution does not change if we act on the data with a certain group of transformations. For instance, labels of images are invariant under translations of…

Embedding learning, a.k.a. representation learning, has been shown to be able to model large-scale semantic knowledge graphs. A key concept is a mapping of the knowledge graph to a tensor representation whose entries are predicted by models…

The requirement of generating predictions that exactly fulfill the fundamental symmetry of the corresponding physical quantities has profoundly shaped the development of machine-learning models for physical simulations. In many cases,…

Self-supervised visual representation methods are closing the gap with supervised learning performance. These methods rely on maximizing the similarity between embeddings of related synthetic inputs created through data augmentations. This…

Geometric deep learning refers to the scenario in which the symmetries of a dataset are used to constrain the parameter space of a neural network and thus, improve their trainability and generalization. Recently this idea has been…

Learning representations through deep generative modeling is a powerful approach for dynamical modeling to discover the most simplified and compressed underlying description of the data, to then use it for other tasks such as prediction.…

Estimating treatment effects from observational data is challenging due to two main reasons: (a) hidden confounding, and (b) covariate mismatch (control and treatment groups not having identical distributions). Long lines of works exist…

Due to the nature of deep learning approaches, it is inherently difficult to understand which aspects of a molecular graph drive the predictions of the network. As a mitigation strategy, we constrain certain weights in a multi-task graph…

Tensors are a fundamental data structure for many scientific contexts, such as time series analysis, materials science, and physics, among many others. Improving our ability to produce and handle tensors is essential to efficiently address…

Equivariant quantum neural networks (QNNs) are promising variational models that exploit symmetries to improve machine learning capabilities. Despite theoretical developments in equivariant QNNs, their implementation on near-term quantum…

Invariance (defined in a general sense) has been one of the most effective priors for representation learning. Direct factorization of parametric models is feasible only for a small range of invariances, while regularization approaches,…

With the consolidation of deep learning in drug discovery, several novel algorithms for learning molecular representations have been proposed. Despite the interest of the community in developing new methods for learning molecular embeddings…

Mapping an atomistic configuration to an $N$-point correlation of a field associated with the atomic positions (e.g. an atomic density) has emerged as an elegant and effective solution to represent structures as the input of…

The shape of a molecule determines its physicochemical and biological properties. However, it is often underrepresented in standard molecular representation learning approaches. Here, we propose using the Euler Characteristic Transform…

The Symmetric group $S_{n}$ manifests itself in large classes of quantum systems as the invariance of certain characteristics of a quantum state with respect to permuting the qubits. The subgroups of $S_{n}$ arise, among many other…

Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…

Equivariant neural networks (ENNs) are graph neural networks embedded in $\mathbb{R}^3$ and are well suited for predicting molecular properties. The ENN library e3nn has customizable convolutions, which can be designed to depend only on…

In this paper we study the practicality and usefulness of incorporating distributed representations of graphs into models within the context of drug pair scoring. We argue that the real world growth and update cycles of drug pair scoring…

Machine learning models that embed graphs in non-Euclidean spaces have shown substantial benefits in a variety of contexts, but their application has not been studied extensively in the biological domain, particularly with respect to…

Geometric quantum machine learning uses the symmetries inherent in data to design tailored machine learning tasks with reduced search space dimension. The field has been well-studied recently in an effort to avoid barren plateau issues…