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

We present Symphony, an $E(3)$-equivariant autoregressive generative model for 3D molecular geometries that iteratively builds a molecule from molecular fragments. Existing autoregressive models such as G-SchNet and G-SphereNet for…

Equivariant neural networks (ENNs) are graph neural networks embedded in $\mathbb{R}^3$ and are well suited for predicting molecular properties. The ENN library e3nn has customizable convolutions, which can be designed to depend only on…

The algebraic structure of central molecular chirality can be achieved starting from the geometrical representation of bonds of tetrahedral molecules, as complex numbers in polar form, and the empirical Fischer projections used in organic…

Representing and reasoning about 3D structures of macromolecules is emerging as a distinct challenge in machine learning. Here, we extend recent work on geometric vector perceptrons and apply equivariant graph neural networks to a wide…

Chirality information (i.e. information that allows distinguishing left from right) is ubiquitous for various data modes in computer vision, including images, videos, point clouds, and meshes. While chirality has been extensively studied in…

Molecular representation learning (MRL) is a key step to build the connection between machine learning and chemical science. In particular, it encodes molecules as numerical vectors preserving the molecular structures and features, on top…

The rational design of molecules with desired properties is a long-standing challenge in chemistry. Generative neural networks have emerged as a powerful approach to sample novel molecules from a learned distribution. Here, we propose a…

It is well-known that many three-dimensional chiral material models become non-chiral when reduced to two dimensions. Chiral properties of the two-dimensional model can then be restored by adding appropriate two-dimensional chiral terms. In…

The principle of translation equivariance (if an input image is translated an output image should be translated by the same amount), led to the development of convolutional neural networks that revolutionized machine vision. Other…

This work introduces E3x, a software package for building neural networks that are equivariant with respect to the Euclidean group $\mathrm{E}(3)$, consisting of translations, rotations, and reflections of three-dimensional space. Compared…

State-of-the-art models for 3D molecular generation are based on significant inductive biases, SE(3), permutation equivariance to respect symmetry and graph message-passing networks to capture local chemistry, yet the generated molecules…

Automating molecular design using deep reinforcement learning (RL) has the potential to greatly accelerate the search for novel materials. Despite recent progress on leveraging graph representations to design molecules, such methods are…

Chiral photonics opens new pathways to manipulate light-matter interactions and tailor the optical response of meta-surfaces and -materials by nanostructuring nontrivial patterns. Chirality of matter, such as that of molecules, and light,…

The dipole moment is a physical quantity indicating the polarity of a molecule and is determined by reflecting the electrical properties of constituent atoms and the geometric properties of the molecule. Most embeddings used to represent…

This paper presents a first-principle and global perspective of electromagnetic chirality. It follows for this purpose a bottom-up construction, from the description of chiral particles or metaparticles (microscopic scale), through the…

Including covariant information, such as position, force, velocity or spin is important in many tasks in computational physics and chemistry. We introduce Steerable E(3) Equivariant Graph Neural Networks (SEGNNs) that generalise equivariant…

Designing molecules with desirable physiochemical properties and functionalities is a long-standing challenge in chemistry, material science, and drug discovery. Recently, machine learning-based generative models have emerged as promising…

Ligand-based drug design aims to identify novel drug candidates of similar shapes with known active molecules. In this paper, we formulated an in silico shape-conditioned molecule generation problem to generate 3D molecule structures…

Molecular conformation generation, a critical aspect of computational chemistry, involves producing the three-dimensional conformer geometry for a given molecule. Generating molecular conformation via diffusion requires learning to reverse…

When modeling physical properties of molecules with machine learning, it is desirable to incorporate $SO(3)$-covariance. While such models based on low body order features are not complete, we formulate and prove general completeness…