相关论文: Rotational Sampling: A Plug-and-Play Encoder for R…

Plug-and-play algorithms constitute a popular framework for solving inverse imaging problems that rely on the implicit definition of an image prior via a denoiser. These algorithms can leverage powerful pre-trained denoisers to solve a wide…

Modeling the complex three-dimensional (3D) dynamics of relational systems is an important problem in the natural sciences, with applications ranging from molecular simulations to particle mechanics. Machine learning methods have achieved…

Graph Transformers have recently attracted attention for molecular property prediction by combining the inductive biases of graph neural networks (GNNs) with the global receptive field of Transformers. However, many existing hybrid…

Recent advances in artificial intelligence have propelled the development of innovative computational materials modeling and design techniques. Generative deep learning models have been used for molecular representation, discovery, and…

Graph Neural Networks (GNNs) are the dominant architecture for molecular machine learning, particularly for molecular property prediction and machine learning interatomic potentials (MLIPs). GNNs perform message passing on predefined graphs…

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…

The generation of 3D molecules requires simultaneously deciding the categorical features~(atom types) and continuous features~(atom coordinates). Deep generative models, especially Diffusion Models (DMs), have demonstrated effectiveness in…

Positional Encoder Graph Neural Networks (PE-GNNs) are among the most effective models for learning from continuous spatial data. However, their predictive distributions are often poorly calibrated, limiting their utility in applications…

This paper tackles the pressing challenge of mutagenicity prediction by introducing three ground-breaking approaches. First, it showcases the superior performance of 2D scattering coefficients extracted from molecular images, compared to…

Graph neural networks (GNNs) provide a powerful and scalable solution for modeling continuous spatial data. However, they often rely on Euclidean distances to construct the input graphs. This assumption can be improbable in many real-world…

3D action recognition was shown to benefit from a covariance representation of the input data (joint 3D positions). A kernel machine feed with such feature is an effective paradigm for 3D action recognition, yielding state-of-the-art…

Learning representations of molecular structures using deep learning is a fundamental problem in molecular property prediction tasks. Molecules inherently exist in the real world as three-dimensional structures; furthermore, they are not…

We introduce a new representation for 3D molecules based on their continuous atomic density fields. Using this representation, we propose a new model based on walk-jump sampling for unconditional 3D molecule generation in the continuous…

Drug Discovery is a fundamental and ever-evolving field of research. The design of new candidate molecules requires large amounts of time and money, and computational methods are being increasingly employed to cut these costs. Machine…

Circuit representation learning has shown promising results in advancing the field of Electronic Design Automation (EDA). Existing models, such as DeepGate Family, primarily utilize Graph Neural Networks (GNNs) to encode circuit netlists…

Neural forecasting of spatiotemporal time series drives both research and industrial innovation in several relevant application domains. Graph neural networks (GNNs) are often the core component of the forecasting architecture. However, in…

The topological framework of circuit topology has recently been introduced to complement knot theory and to help in understanding the physics of molecular folding. Naturally evolved linear molecular chains, such as proteins and nucleic…

Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale…

In recent years the use of convolutional layers to encode an inductive bias (translational equivariance) in neural networks has proven to be a very fruitful idea. The successes of this approach have motivated a line of research into…

Image processing problems in general, and in particular in the field of single-particle cryo-electron microscopy, often require considering images up to their rotations and translations. Such problems were tackled successfully when…