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

Molecule generation is a very important practical problem, with uses in drug discovery and material design, and AI methods promise to provide useful solutions. However, existing methods for molecule generation focus either on 2D graph…

The distinction of chiral and mirror symmetric objects is straightforward from a geometrical point of view. Since the biological as well as the optical activity of molecules strongly depend on their handedness, chirality has recently…

In chemistry and biochemistry, chirality represents the structural asymmetry characterized by non-superimposable mirror images for a material like DNA. In physics, however, chirality commonly refers to the spin-momentum locking of a…

Molecular representation pretraining is critical in various applications for drug and material discovery due to the limited number of labeled molecules, and most existing work focuses on pretraining on 2D molecular graphs. However, the…

Learning 3D representations that generalize well to arbitrarily oriented inputs is a challenge of practical importance in applications varying from computer vision to physics and chemistry. We propose a novel multi-resolution convolutional…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

This paper introduces a novel paradigm for the generalizable neural radiance field (NeRF). Previous generic NeRF methods combine multiview stereo techniques with image-based neural rendering for generalization, yielding impressive results,…

We propose a local-to-global representation learning algorithm for 3D point cloud data, which is appropriate to handle various geometric transformations, especially rotation, without explicit data augmentation with respect to the…

We study a fundamental problem in structure-based drug design -- generating molecules that bind to specific protein binding sites. While we have witnessed the great success of deep generative models in drug design, the existing methods are…

Predicting the binding sites of target proteins plays a fundamental role in drug discovery. Most existing deep-learning methods consider a protein as a 3D image by spatially clustering its atoms into voxels and then feed the voxelized…

We suggest that electromagnetic chirality, generally displayed by 3D or 2D complex chiral structures, can occur in 1D patterned composites whose components are achiral. This feature is highly unexpected in a 1D system which is geometrically…

Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their…

Modern E(3)-Equivariant networks may be used to predict rotationally equivariant properties, including tensorial quantities. Three such quantities: the dielectric, piezoelectric, and elasticity tensors, are computationally expensive to…

Chirality is considered by many scientists to be mainly a geometric concept. There exists also a physical aspect of chirality which is largely being overlooked at. Two examples of mechanical devices are introduced here that represent…

Graph neural networks are emerging as promising methods for modeling molecular graphs, in which nodes and edges correspond to atoms and chemical bonds, respectively. Recent studies show that when 3D molecular geometries, such as bond…

Neural representations of 3D data have been widely adopted across various applications, particularly in recent work leveraging coordinate-based networks to model scalar or vector fields. However, these approaches face inherent challenges,…

Chirality is a pervasive form of symmetry that is intimately connected to the physical properties of solids, as well as the chemical and biological activity of molecular systems. However, its control with light is challenging, because…

In recent years, substantial progress has been achieved in learning-based reconstruction of 3D objects. At the same time, generative models were proposed that can generate highly realistic images. However, despite this success in these…

3D reassembly is a fundamental geometric problem, and in recent years it has increasingly been challenged by deep learning methods rather than classical optimization. While learning approaches have shown promising results, most still rely…

Chirality is an intriguing property of certain molecules, materials or artificial nanostructures, which allows them to interact with the spin angular momentum of the impinging light field. Due to their chiral geometry, they can distinguish…