相关论文: Molecule Graph Networks with Many-body Equivariant…

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…

Emotional expression underpins natural communication and effective human-computer interaction. We present Emotion Collider (EC-Net), a hyperbolic hypergraph framework for multimodal emotion and sentiment modeling. EC-Net represents modality…

We introduce the usage of equivariant neural networks in the search for violations of the charge-parity ($\textit{CP}$) symmetry in particle interactions at the CERN Large Hadron Collider. We design neural networks that take as inputs…

Machine learning algorithms are heavily relied on to understand the vast amounts of data from high-energy particle collisions at the CERN Large Hadron Collider (LHC). The data from such collision events can naturally be represented with…

Representations learnt through deep neural networks tend to be highly informative, but opaque in terms of what information they learn to encode. We introduce an approach to probabilistic modelling that learns to represent data with two…

Entangled quantum many-body systems can be used as sensors that enable the estimation of parameters with a precision larger than that achievable with ensembles of individual quantum detectors. Typically, the parameter estimation strategy…

Despite their widespread success in various domains, Transformer networks have yet to perform well across datasets in the domain of 3D atomistic graphs such as molecules even when 3D-related inductive biases like translational invariance…

Accurate prediction of ionic conductivity in electrolyte systems is crucial for advancing numerous scientific and technological applications. While significant progress has been made, current research faces two fundamental challenges: (1)…

Forecasting vehicular motions in autonomous driving requires a deep understanding of agent interactions and the preservation of motion equivariance under Euclidean geometric transformations. Traditional models often lack the sophistication…

Motivated by applications in chemistry and other sciences, we study the expressive power of message-passing neural networks for geometric graphs, whose node features correspond to 3-dimensional positions. Recent work has shown that such…

Graph Neural Network (GNN) potentials relying on chemical locality offer near-quantum mechanical accuracy at significantly reduced computational costs. Message-passing GNNs model interactions beyond their immediate neighborhood by…

Machine learning surrogate models of Kohn-Sham Density Functional Theory Hamiltonians provide a powerful tool for accelerating the prediction of electronic properties of materials, such as electronic band structures and density of states.…

Many complex processes can be viewed as dynamical systems of interacting agents. In many cases, only the state sequences of individual agents are observed, while the interacting relations and the dynamical rules are unknown. The neural…

Message passing neural networks have recently evolved into a state-of-the-art approach to representation learning on graphs. Existing methods perform synchronous message passing along all edges in multiple subsequent rounds and consequently…

Neural networks are a promising tool for simulating quantum many body systems. Recently, it has been shown that neural network-based models describe quantum many body systems more accurately when they are constrained to have the correct…

Incorporating Euclidean symmetries (e.g. rotation equivariance) as inductive biases into graph neural networks has improved their generalization ability and data efficiency in unbounded physical dynamics modeling. However, in various…

Graph Neural Networks (GNNs) have paved the way for being a cornerstone in graph-related learning tasks. Yet, the ability of GNNs to capture structural interactions within graphs remains under-explored. In this work, we address this gap by…

This paper presents $\mathrm{E}(n)$ Equivariant Message Passing Simplicial Networks (EMPSNs), a novel approach to learning on geometric graphs and point clouds that is equivariant to rotations, translations, and reflections. EMPSNs can…

The development of efficient machine learning models for molecular systems representation is becoming crucial in scientific research. We introduce TensorNet, an innovative O(3)-equivariant message-passing neural network architecture that…

Recent advances in deep learning and Transformers have driven major breakthroughs in robotics by employing techniques such as imitation learning, reinforcement learning, and LLM-based multimodal perception and decision-making. However,…