相关论文: Unsupervised learning of atomic environments from …

From biological organs to soft robotics, highly deformable materials are essential components of natural and engineered systems. These highly deformable materials can have heterogeneous material properties, and can experience heterogeneous…

Molecular representations are inherently task-dependent, yet most pre-trained molecular encoders are not. Task conditioning promises representations that reorganize based on task descriptions, but existing approaches rely on expensive…

Predicting structural and energetic properties of a molecular system is one of the fundamental tasks in molecular simulations, and it has use cases in chemistry, biology, and medicine. In the past decade, the advent of machine learning…

Understanding 3D object shapes necessitates shape representation by object parts abstracted from results of instance and semantic segmentation. Promising shape representations enable computers to interpret a shape with meaningful parts and…

Wearable cameras stand out as one of the most promising devices for the upcoming years, and as a consequence, the demand of computer algorithms to automatically understand the videos recorded with them is increasing quickly. An automatic…

Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to the nanometer scale. In general, an accurate parametrization…

Recent research has seen numerous supervised learning-based methods for 3D shape segmentation and remarkable performance has been achieved on various benchmark datasets. These supervised methods require a large amount of annotated data to…

We propose a self-supervised approach for learning physics-based subspaces for real-time simulation. Existing learning-based methods construct subspaces by approximating pre-defined simulation data in a purely geometric way. However, this…

Simulation-based inference provides a powerful framework for cryo-electron microscopy, employing neural networks in methods like CryoSBI to infer biomolecular conformations via learned latent representations. This latent space represents a…

Data mining is routinely used to organize ensembles of short temporal observations so as to reconstruct useful, low-dimensional realizations of an underlying dynamical system. In this paper, we use manifold learning to organize unstructured…

The phenomenon of solidification of a substance from its liquid phase is of the greatest practical and theoretical importance, and atomistic simulations can provide precious information towards its understanding and control. Unfortunately,…

We present a novel approach to learning a point-wise, meaningful embedding for point-clouds in an unsupervised manner, through the use of neural-networks. The domain of point-cloud processing via neural-networks is rapidly evolving, with…

First principles based exploration of chemical space deepens our understanding of chemistry, and might help with the design of new materials or experiments. Due to the computational cost of quantum chemistry methods and the immens number of…

The complexity of a learning task is increased by transformations in the input space that preserve class identity. Visual object recognition for example is affected by changes in viewpoint, scale, illumination or planar transformations.…

Category-level 3D pose estimation is a fundamentally important problem in computer vision and robotics, e.g. for embodied agents or to train 3D generative models. However, so far methods that estimate the category-level object pose require…

This paper proposes a method to ease the unsupervised learning of object landmark detectors. Similarly to previous methods, our approach is fully unsupervised in a sense that it does not require or make any use of annotated landmarks for…

The problem of identifying geometric structure in data is a cornerstone of (unsupervised) learning. As a result, Geometric Representation Learning has been widely applied across scientific and engineering domains. In this work, we…

This paper shows how an uncertainty-aware, deep neural network can be trained to detect, recognise and localise objects in 2D RGB images, in applications lacking annotated train-ng datasets. We propose a self-supervising teacher-student…

Few questions in condensed matter science have proven as difficult to unravel as the interplay between structure and dynamics in supercooled liquids and glasses. The conundrum: close to the glass transition, the dynamics slow down…

The dream of machine learning in materials science is for a model to learn the underlying physics of an atomic system, allowing it to move beyond interpolation of the training set to the prediction of properties that were not present in the…