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

Antibody design is valuable for therapeutic usage and biological research. Existing deep-learning-based methods encounter several key issues: 1) incomplete context for Complementarity-Determining Regions (CDRs) generation; 2) incapability…

Many processes in biology and drug discovery involve various 3D interactions between molecules, such as protein and protein, protein and small molecule, etc. Given that different molecules are usually represented in different granularity,…

The challenge posed by the many-body problem in quantum physics originates from the difficulty of describing the non-trivial correlations encoded in the exponential complexity of the many-body wave function. Here we demonstrate that…

Convolutional Neural Networks(CNN) are inherently equivariant under translations, however, they do not have an equivalent embedded mechanism to handle other transformations such as rotations and change in scale. Several approaches exist…

We present a hierarchical neural message passing architecture for learning on molecular graphs. Our model takes in two complementary graph representations: the raw molecular graph representation and its associated junction tree, where nodes…

In hierarchal order of molecular geometry, we compare the performances of Geometric Quantum Machine Learning models. Two molecular datasets are considered: the simplistic linear shaped LiH-molecule and the trigonal pyramidal molecule NH3.…

We develop a new type of model for solving the task of inverting the transmission effects of multi-mode optical fibres through the construction of an $\mathrm{SO}^{+}(2,1)$-equivariant neural network. This model takes advantage of the of…

Equivariant neural networks incorporate symmetries into their architecture, achieving higher generalization performance. However, constructing equivariant neural networks typically requires prior knowledge of data types and symmetries,…

Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher-order…

This work studies the design of neural networks that can process the weights or gradients of other neural networks, which we refer to as neural functional networks (NFNs). Despite a wide range of potential applications, including learned…

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…

A Model capable of handling various elemental species and substances is essential for discovering new materials in the vast phase and compound space. Message-passing neural networks (MPNNs) are promising as such models, in which various…

Graph Neural Networks (GNNs), especially message-passing neural networks (MPNNs), have emerged as powerful architectures for learning on graphs in diverse applications. However, MPNNs face challenges when modeling non-local interactions in…

The prediction of quantum mechanical properties is historically plagued by a trade-off between accuracy and speed. Machine learning potentials have previously shown great success in this domain, reaching increasingly better accuracy while…

Local gauge symmetry underlies fundamental interactions and strongly correlated quantum matter, yet existing machine-learning approaches lack a general, principled framework for learning under site-dependent symmetries, particularly for…

Machine learning (ML) is revolutionizing protein structural analysis, including an important subproblem of predicting protein residue contact maps, i.e., which amino-acid residues are in close spatial proximity given the amino-acid sequence…

Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…

Graphs are one of the most important data structures for representing pairwise relations between objects. Specifically, a graph embedded in a Euclidean space is essential to solving real problems, such as physical simulations. A crucial…

We investigate the relation between end-to-end equivariance and layerwise equivariance in deep neural networks. We prove the following: For a network whose end-to-end function is equivariant with respect to group actions on the input and…

The latest biological findings observe that the traditional motionless 'lock-and-key' theory is not generally applicable because the receptor and ligand are constantly moving. Nonetheless, remarkable changes in associated atomic sites and…