相关论文: Deconstructing equivariant representations in mole…

The principle of equivariance to symmetry transformations enables a theoretically grounded approach to neural network architecture design. Equivariant networks have shown excellent performance and data efficiency on vision and medical…

We present a simple non-generative approach to deep representation learning that seeks equivariant deep embedding through simple objectives. In contrast to existing equivariant networks, our transformation coding approach does not constrain…

We introduce a representation of any atom in any chemical environment for the generation of efficient quantum machine learning (QML) models of common electronic ground-state properties. The representation is based on scaled distribution…

The use of machine learning for modeling, understanding, and controlling large-scale physics systems is quickly gaining in popularity, with examples ranging from electromagnetism over nuclear fusion reactors and magneto-hydrodynamics to…

Quantitative structure-activity relationship (QSAR) modelling is widely employed in materials science to predict properties of interest and extract useful descriptors for measured properties. In thermal barrier coatings (TBC), QSAR can…

Off-the-shelf Gaussian Process (GP) covariance functions encode smoothness assumptions on the structure of the function to be modeled. To model complex and non-differentiable functions, these smoothness assumptions are often too…

Structure-informed protein representation learning is essential for effective protein function annotation and \textit{de novo} design. However, the presence of inherent noise in both crystal and AlphaFold-predicted structures poses…

Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…

Nowadays, the coupling of electronic structure and machine learning techniques serves as a powerful tool to predict chemical and physical properties of a broad range of systems. With the aim of improving the accuracy of predictions, a large…

Knowledge graphs are graphical representations of large databases of facts, which typically suffer from incompleteness. Inferring missing relations (links) between entities (nodes) is the task of link prediction. A recent state-of-the-art…

Knowledge graphs often suffer from incompleteness issues, which can be alleviated through information completion. However, current state-of-the-art deep knowledge convolutional embedding models rely on external convolution kernels and…

In this paper we show how Group Equivariant Convolutional Neural Networks use subsampling to learn to break equivariance to their symmetries. We focus on 2D rotations and reflections and investigate the impact of broken equivariance on…

Including covariant information, such as position, force, velocity or spin is important in many tasks in computational physics and chemistry. We introduce Steerable E(3) Equivariant Graph Neural Networks (SEGNNs) that generalise equivariant…

Learning to reason about relations and dynamics over multiple interacting objects is a challenging topic in machine learning. The challenges mainly stem from that the interacting systems are exponentially-compositional, symmetrical, and…

Beyond word embeddings, continuous representations of knowledge graph (KG) components, such as entities, types and relations, are widely used for entity mention disambiguation, relation inference and deep question answering. Great strides…

While stabilizer tableaus have proven exceptionally useful as a descriptive tool for additive quantum codes, they offer little guidance for concrete constructions or coding algorithm analysis. We introduce a representation of stabilizer…

Prediction of movements is essential for successful cooperation with intelligent systems. We propose a model that integrates organized spatial information as given through the moving body's skeletal structure. This inherent structure is…

Classification of EEG signals using shallow Convolutional Neural Networks (CNNs) is a prevalent and successful approach across a variety of fields. Most of these models use independent one-dimensional (1D) convolutional layers along the…

We introduce Equivariant Isomorphic Networks (EquIN) -- a method for learning representations that are equivariant with respect to general group actions over data. Differently from existing equivariant representation learners, EquIN is…

Molecular modeling, a central topic in quantum mechanics, aims to accurately calculate the properties and simulate the behaviors of molecular systems. The molecular model is governed by physical laws, which impose geometric constraints such…