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Accurate localization is a critical requirement for most robotic tasks. The main body of existing work is focused on passive localization in which the motions of the robot are assumed given, abstracting from their influence on sampling…

The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive molecular dynamics (MD) simulations within the ReaxFF framework. The formation of a distinct buckled adsorbate…

The applications of machine learning techniques to chemistry and materials science become more numerous by the day. The main challenge is to devise representations of atomic systems that are at the same time complete and concise, so as to…

Approximate nearest neighbor search (ANN) data structures have widespread applications in machine learning, computational biology, and text processing. The goal of ANN is to preprocess a set S so that, given a query q, we can find a point y…

First Order Locally Orderless Registration (FLOR) is a scale-space framework for image density estimation used for defining image similarity, mainly for Image Registration. The Locally Orderless Registration framework was designed in…

Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…

We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsystem, which lacks orbitals, we assign an ad hoc electron…

Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…

We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…

Numerical homogenization aims to efficiently and accurately approximate the solution space of an elliptic partial differential operator with arbitrarily rough coefficients in a $d$-dimensional domain. The application of the inverse operator…

Colocalization analysis aims to study complex spatial associations between bio-molecules via optical imaging techniques. However, existing colocalization analysis workflows only assess an average degree of colocalization within a certain…

We propose ALFA - a novel late fusion algorithm for object detection. ALFA is based on agglomerative clustering of object detector predictions taking into consideration both the bounding box locations and the class scores. Each cluster…

Despite the number of works published in recent years, vehicle localization remains an open, challenging problem. While map-based localization and SLAM algorithms are getting better and better, they remain a single point of failure in…

Atomic force microscopy (AFM) is a key tool for characterising nanoscale structures, with functionalised tips now offering detailed images of the atomic structure. In parallel, AFM simulations using the particle probe model provide a…

Medical image analysis relies on accurate segmentation, and benefits from controllable synthesis (of new training images). Yet both tasks of the cyclical pipeline face spatial imbalance: lesions occupy small regions against vast…

We connect the configurational entropy of a liquid to the geometrical properties of its local energy landscape, using a high-temperature expansion. It is proposed that correlations between local structures arises from their overlap and,…

We study the concept of density for sets of natural numbers in some lacunary $A$-convergent sequence spaces. Also we are trying to investigate some relation between the ordinary convergence and module statistical convergence for evey…

Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the…

We introduce an algorithm to locate contours of functions that are expensive to evaluate. The problem of locating contours arises in many applications, including classification, constrained optimization, and performance analysis of…

Water plays a fundamental role in the structure and function of proteins and other biomolecules. The thermodynamic profile of water molecules surrounding a protein are critical for ligand binding and recognition. Therefore, identifying the…