相关论文: TraceGrad: a Framework Learning Expressive SO(3)-e…

Deep learning for predicting the electronic-structure Hamiltonian of quantum systems necessitates satisfying the covariance laws, among which achieving SO(3)-equivariance without sacrificing the non-linear expressive capability of networks…

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…

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…

Accurate prediction of dielectric tensors is essential for accelerating the discovery of next-generation inorganic dielectric materials. Existing machine learning approaches, such as equivariant graph neural networks, typically rely on…

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…

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…

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…

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…

Modern E(3)-Equivariant networks may be used to predict rotationally equivariant properties, including tensorial quantities. Three such quantities: the dielectric, piezoelectric, and elasticity tensors, are computationally expensive to…

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…

Based on the theory of homogeneous spaces we derive geometrically optimal edge attributes to be used within the flexible message-passing framework. We formalize the notion of weight sharing in convolutional networks as the sharing of…

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.…

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…

The unprecedented predictive success of deep generative models in complex many-body systems, such as AlphaFold3, raises an epistemological question: do these networks merely memorize data distributions via high-dimensional interpolation, or…

Many datasets in scientific and engineering applications are comprised of objects which have specific geometric structure. A common example is data which inhabits a representation of the group SO$(3)$ of 3D rotations: scalars, vectors,…

Accurate models of robot dynamics are critical for safe and stable control and generalization to novel operational conditions. Hand-designed models, however, may be insufficiently accurate, even after careful parameter tuning. This…

End-to-end learning for visual robotic manipulation is known to suffer from sample inefficiency, requiring large numbers of demonstrations. The spatial roto-translation equivariance, or the SE(3)-equivariance can be exploited to improve the…

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.…

The dictionary learning problem can be viewed as a data-driven process to learn a suitable transformation so that data is sparsely represented directly from example data. In this paper, we examine the problem of learning a dictionary that…

We propose a metric learning framework for the construction of invariant geometric functions of planar curves for the Eucledian and Similarity group of transformations. We leverage on the representational power of convolutional neural…