相关论文: Towards Harmonization of SO(3)-Equivariance and Ex…

We propose a framework to combine strong non-linear expressiveness with strict SO(3)-equivariance in prediction of the electronic-structure Hamiltonian, by exploring the mathematical relationships between SO(3)-invariant and…

Group equivariance (e.g. SE(3) equivariance) is a critical physical symmetry in science, from classical and quantum physics to computational biology. It enables robust and accurate prediction under arbitrary reference transformations. In…

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,…

Deep learning methods for electronic-structure Hamiltonian prediction has offered significant computational efficiency advantages over traditional DFT methods, yet the diversity of atomic types, structural patterns, and the high-dimensional…

Machine learning has enabled the prediction of quantum chemical properties with high accuracy and efficiency, allowing to bypass computationally costly ab initio calculations. Instead of training on a fixed set of properties, more recent…

We consider the task of predicting Hamiltonian matrices to accelerate electronic structure calculations, which plays an important role in physics, chemistry, and materials science. Motivated by the inherent relationship between the…

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.…

Learning quantum Hamiltonians with high precision is important for quantum physics and quantum information science. We propose a multi-stage neural network framework that significantly enhances Hamiltonian learning precision through…

In this paper, we develop SE3Set, an SE(3) equivariant hypergraph neural network architecture tailored for advanced molecular representation learning. Hypergraphs are not merely an extension of traditional graphs; they are pivotal for…

Hamiltonian matrix prediction is pivotal in computational chemistry, serving as the foundation for determining a wide range of molecular properties. While SE(3) equivariant graph neural networks have achieved remarkable success in this…

Although equivariant neural networks have become a cornerstone for learning electronic Hamiltonians, the intrinsic non-orthogonality of linear combinations of atomic orbitals (LCAO) basis sets poses a fundamental challenge. The…

While deeply supervised networks are common in recent literature, they typically impose the same learning objective on all transitional layers despite their varying representation powers. In this paper, we propose Hierarchically Supervised…

Efficiency and robustness are increasingly needed for applications on 3D point clouds, with the ubiquitous use of edge devices in scenarios like autonomous driving and robotics, which often demand real-time and reliable responses. The paper…

Invariance under symmetry is an important problem in machine learning. Our paper looks specifically at equivariant neural networks where transformations of inputs yield homomorphic transformations of outputs. Here, steerable CNNs have…

Analyzing scalar and vector fields on the sphere, such as temperature or wind speed and direction on Earth, is a difficult task. Models should respect both the rotational symmetries of the sphere and the inherent symmetries of the vector…

Many theoretical results in deep learning can be traced to symmetry or equivariance of neural networks under parameter transformations. However, existing analyses are typically problem-specific and focus on first-order consequences such as…

Capsule networks are constrained by the parameter-expensive nature of their layers, and the general lack of provable equivariance guarantees. We present a variation of capsule networks that aims to remedy this. We identify that learning all…

We consider the prediction of the Hamiltonian matrix, which finds use in quantum chemistry and condensed matter physics. Efficiency and equivariance are two important, but conflicting factors. In this work, we propose a SE(3)-equivariant…

Analyzing volumetric data with rotational invariance or equivariance is an active topic in current research. Existing deep-learning approaches utilize either group convolutional networks limited to discrete rotations or steerable…

The combinations of machine learning with ab initio methods have attracted much attention for their potential to resolve the accuracy-efficiency dilemma and facilitate calculations for large-scale systems. Recently, equivariant message…