相关论文: SE(3)-equivariant prediction of molecular wavefunc…

Electron density prediction stands as a cornerstone challenge in molecular systems, pivotal for various applications such as understanding molecular interactions and conducting precise quantum mechanical calculations. However, the scaling…

Neural networks that incorporate geometric relationships respecting SE(3) group transformations (e.g. rotations and translations) are increasingly important in molecular applications, such as molecular property prediction, protein structure…

Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical…

Accurate predictions of interatomic energies and forces are essential for high quality molecular dynamic simulations (MD). Machine learning algorithms can be used to overcome limitations of classical MD by predicting ab initio quality…

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,…

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…

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…

The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a…

Combination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating a priori knowledge and symmetry requirements is a key…

This paper proposes a convolution structure for learning SE(3)-equivariant features from 3D point clouds. It can be viewed as an equivariant version of kernel point convolutions (KPConv), a widely used convolution form to process point…

Extending the translation equivariance property of convolutional neural networks to larger symmetry groups has been shown to reduce sample complexity and enable more discriminative feature learning. Further, exploiting additional symmetries…

Using the message-passing mechanism in machine learning (ML) instead of self-consistent iterations to directly build the mapping from structures to electronic Hamiltonian matrices will greatly improve the efficiency of density functional…

A truly generalizable approach to rigid segmentation and motion estimation is fundamental to 3D understanding of articulated objects and moving scenes. In view of the closely intertwined relationship between segmentation and motion…

Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant…

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…

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…

A general machine learning architecture is introduced that uses wavelet scattering coefficients of an inputted three dimensional signal as features. Solid harmonic wavelet scattering transforms of three dimensional signals were previously…

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…

Machine learning methods have nowadays become easy-to-use tools for constructing high-dimensional interatomic potentials with ab initio accuracy. Although machine learned interatomic potentials are generally orders of magnitude faster than…

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.…