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

Molecular chirality is conventionally understood as space-inversion-symmetry breaking in the equilibrium structure of molecules. Less well known is that achiral molecules can be made chiral through extreme rotational excitation. Here, we…

Molecular chirality is a geometric property that is of great importance in chemistry, biology, and medicine. Recently, plasmonic nanostructures that exhibit distinct chiroptical responses have attracted tremendous interest, given their…

Rotational symmetry plays a central role in physics, providing an elegant framework to describe how the properties of 3D objects -- from atoms to the macroscopic scale -- transform under the action of rigid rotations. Equivariant models of…

We propose a method to realize enantiodiscrimination of chiral molecules based on quantum correlation function in a driven cavity-molecule system, where the chiral molecule is coupled with a quantized cavity field and two classical light…

Representation learning has become increasingly important, especially as powerful models have shifted towards learning latent representations before fine-tuning for downstream tasks. This approach is particularly valuable in leveraging the…

We present a convolutional network that is equivariant to rigid body motions. The model uses scalar-, vector-, and tensor fields over 3D Euclidean space to represent data, and equivariant convolutions to map between such representations.…

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…

Ground-state 3D geometries of molecules are essential for many molecular analysis tasks. Modern quantum mechanical methods can compute accurate 3D geometries but are computationally prohibitive. Currently, an efficient alternative to…

Electronic circular dichroism (ECD) spectroscopy captures the chiroptical response of molecules, enabling absolute configuration assignment that is vital for enantioselective synthesis and drug design. The practical use of ECD spectra in…

How can diffusion models process 3D geometries in a coarse-to-fine manner, akin to our multiscale view of the world? In this paper, we address the question by focusing on a fundamental biochemical problem of generating 3D molecular…

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…

Deep generative models are increasingly used for molecular discovery, with most recent approaches relying on equivariant graph neural networks (GNNs) under the assumption that explicit equivariance is essential for generating high-quality…

Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…

We introduce a novel equivariant graph neural network (GNN) architecture designed to predict the tensorial response properties of molecules. Unlike traditional frameworks that focus on regressing scalar quantities and derive tensorial…

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…

Predicting the structure of multi-protein complexes is a grand challenge in biochemistry, with major implications for basic science and drug discovery. Computational structure prediction methods generally leverage pre-defined structural…

Chirality, or handedness, is a geometrical property denoting a lack of mirror symmetry. Chirality is ubiquitous in nature and is associated with the non-reciprocal interactions observed in complex systems ranging from biomolecules to…

Spherical equivariant graph neural networks (EGNNs) provide a principled framework for learning on three-dimensional molecular and biomolecular systems, where predictions must respect the rotational symmetries inherent in physics. These…

Molecular shape and geometry dictate key biophysical recognition processes, yet many graph neural networks disregard 3D information for molecular property prediction. Here, we propose a new contrastive-learning procedure for graph neural…

Efficiency and robustness are increasingly needed for applications on 3D point clouds, with the ubiquitous use of edge devices in scenarios like autonomous driving and robotics, which often demand real-time and reliable responses. The paper…