相关论文: E(3)-equivariant models cannot learn chirality: Fi…

Three-dimensional molecular structure generation is typically performed at the level of individual atoms, yet molecular graph generation techniques often consider fragments as their structural units. Building on the advances in frame-based…

Learning about the three-dimensional world from two-dimensional images is a fundamental problem in computer vision. An ideal neural network architecture for such tasks would leverage the fact that objects can be rotated and translated in…

We propose an approach to sensitively probe the chirality of molecules by measuring their coherent optical absorption spectra. It is shown that quantum dynamics of the cyclic three-level chiral molecules driven by appropriately-designed…

Chiral molecules are instrumental for molecular recognition in living organisms. Distinguishing between two opposite enantiomers, the mirror twins of the same chiral molecule, is both vital and challenging. Photoelectron circular dichroism…

Effective molecular representation learning is of great importance to facilitate molecular property prediction, which is a fundamental task for the drug and material industry. Recent advances in graph neural networks (GNNs) have shown great…

Chirality refers to the asymmetry of objects that cannot be superimposed on their mirror image. It is a concept that exists in various scientific fields and has profound consequences. Although these are perhaps most widely recognized within…

Features that are equivariant to a larger group of symmetries have been shown to be more discriminative and powerful in recent studies. However, higher-order equivariant features often come with an exponentially-growing computational cost.…

Equivariance of neural networks to transformations helps to improve their performance and reduce generalization error in computer vision tasks, as they apply to datasets presenting symmetries (e.g. scalings, rotations, translations). The…

Graph neural networks have become a powerful framework for learning complex structure-property relationships and fast screening of chemical compounds. Recently proposed methods have demonstrated that using 3D geometry information of the…

On the basis of empirical Fischer projections, we developed an algebraic approach to central molecular chirality of tetrahedral molecules. The elements of such an algebra are obtained from the 24 projections which a single chiral…

Extensive studies in the past have focused on precise calculations of the nonlinear-optical susceptibility of thousands of molecules. In this work, we use the broader approach of considering how geometry and symmetry alone play a role. We…

Molecules with identical graph connectivity can exhibit different physical and biological properties if they exhibit stereochemistry-a spatial structural characteristic. However, modern neural architectures designed for learning…

Chirality plays an important role in physics, chemistry, biology, and other fields. It describes an essential symmetry in structure. However, chirality invariants are usually complicated in expression or difficult to evaluate. In this…

Chirality, the lack of inversion symmetry, is a geometrical property critical to chemistry, biology and material sciences. In the three-dimensional Euclidean space $\mathbb{R}^3$ chriality can ususally be characterized with four-point…

Diffusion-based generative models have reformed generative AI, and also enabled new capabilities in the science domain, e.g., fast generation of 3D structures of molecules. In such tasks, there is often a symmetry in the system, identifying…

Generative modeling of three-dimensional (3D) molecules is a fundamental yet challenging problem in drug discovery and materials science. Existing approaches typically represent molecules as 3D graphs and co-generate discrete atom types…

Point cloud registration is a foundational task for 3D alignment and reconstruction applications. While both traditional and learning-based registration approaches have succeeded, leveraging the intrinsic symmetry of point cloud data,…

A molecule's 2D representation consists of its atoms, their attributes, and the molecule's covalent bonds. A 3D (geometric) representation of a molecule is called a conformer and consists of its atom types and Cartesian coordinates. Every…

Circular dichroism (CD) sensing plays a pivotal role in probing molecular chirality in biomedical sciences. However, engineering superchiral electromagnetic fields that can reliably amplify the faint signatures of chiral analytes remains…

This work introduces a diffusion model for molecule generation in 3D that is equivariant to Euclidean transformations. Our E(3) Equivariant Diffusion Model (EDM) learns to denoise a diffusion process with an equivariant network that jointly…