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Feature selection methods have an important role on the readability of data and the reduction of complexity of learning algorithms. In recent years, a variety of efforts are investigated on feature selection problems based on unsupervised…

Recent advances in scanning transmission electron and scanning tunneling microscopies allow researchers to measure materials structural and electronic properties, such as atomic displacements and charge density modulations, at an Angstrom…

Multi-band insulating Bloch Hamiltonians with internal or spatial symmetries, such as particle-hole or inversion, may have topologically disconnected sectors of trivial atomic-limit (momentum-independent) Hamiltonians. We present a…

This paper presents a novel yet intuitive approach to unsupervised feature learning. Inspired by the human visual system, we explore whether low-level motion-based grouping cues can be used to learn an effective visual representation.…

Machine learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale and complexity. Given the interpolative nature of…

Within simulations of molecules deposited on a surface we show that neuroevolutionary learning can design particles and time-dependent protocols to promote self-assembly, without input from physical concepts such as thermal equilibrium or…

Unsupervised learning methods have a soft inspiration in cognition models. To this day, the most successful unsupervised learning methods revolve around clustering samples in a mathematical space. In this paper we propose a primitive-based,…

We propose CLIP-Fields, an implicit scene model that can be used for a variety of tasks, such as segmentation, instance identification, semantic search over space, and view localization. CLIP-Fields learns a mapping from spatial locations…

Deep learning has become the mainstream methodological choice for analyzing and interpreting whole-slide digital pathology images (WSIs). It is commonly assumed that tumor regions carry most predictive information. In this paper, we…

We present an approach to learning features that represent the local geometry around a point in an unstructured point cloud. Such features play a central role in geometric registration, which supports diverse applications in robotics and 3D…

Molecular Dynamics (MD) simulations are essential for understanding the atomic-level behavior of molecular systems, giving insights into their transitions and interactions. However, classical MD techniques are limited by the trade-off…

Many of the tools available for robot learning were designed for Euclidean data. However, many applications in robotics involve manifold-valued data. A common example is orientation; this can be represented as a 3-by-3 rotation matrix or a…

Machine learning has proven to be a valuable tool to approximate functions in high-dimensional spaces. Unfortunately, analysis of these models to extract the relevant physics is never as easy as applying machine learning to a large dataset…

Contrastive learning, which aims to capture general representation from unlabeled images to initialize the medical analysis models, has been proven effective in alleviating the high demand for expensive annotations. Current methods mainly…

Predicting the adsorption affinity of a small molecule to a target surface is of importance to a range of fields, from catalysis to drug delivery and human safety, but a complex task to perform computationally when taking into account the…

Following the successes in the fields of vision and language, self-supervised pretraining via masked autoencoding of 3D point set data, or Masked Point Modeling (MPM), has achieved state-of-the-art accuracy in various downstream tasks.…

The present phase of Machine Learning is characterized by supervised learning algorithms relying on large sets of labeled examples ($n \to \infty$). The next phase is likely to focus on algorithms capable of learning from very few labeled…

This paper studies the unsupervised embedding learning problem, which requires an effective similarity measurement between samples in low-dimensional embedding space. Motivated by the positive concentrated and negative separated properties…

In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…

Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on…