相关论文: ROCS-Derived Features for Virtual Screening

Computer-aided drug discovery is an essential component of modern drug development. Therein, deep learning has become an important tool for rapid screening of billions of molecules in silico for potential hits containing desired chemical…

While the area under the ROC curve is perhaps the most common measure that is used to rank the relative performance of different binary classifiers, longstanding field folklore has noted that it can be a measure that ill-captures the…

Image-to-3D models increasingly rely on hierarchical generation to disentangle geometry and texture. However, the design choices underlying these two-stage models--particularly the optimal choice of intermediate geometric…

We present Fast Random projection-based One-Class Classification (FROCC), an extremely efficient method for one-class classification. Our method is based on a simple idea of transforming the training data by projecting it onto a set of…

2D and 3D tumor features are widely used in a variety of medical image analysis tasks. However, for chemotherapy response prediction, the effectiveness between different kinds of 2D and 3D features are not comprehensively assessed,…

This paper addresses the problem of visual feature representation learning with an aim to improve the performance of end-to-end reinforcement learning (RL) models. Specifically, a novel architecture is proposed that uses a heterogeneous…

In this work, we propose a deep learning approach to improve docking-based virtual screening. The introduced deep neural network, DeepVS, uses the output of a docking program and learns how to extract relevant features from basic data such…

The RooStatsCms (RSC) software framework allows analysis modelling and combination, statistical studies together with the access to sophisticated graphics routines for results visualisation. The goal of the project is to complement the…

Cosmic Reionization On Computers (CROC) is a long-term program of numerical simulations of cosmic reionization. Its goal is to model fully self-consistently (albeit not necessarily from the first principles) all relevant physics, from…

This paper introduces an Online Localisation and Colored Mesh Reconstruction (OLCMR) ROS perception architecture for ground exploration robots aiming to perform robust Simultaneous Localisation And Mapping (SLAM) in challenging unknown…

Open-source 3D data processing libraries originally developed for computer vision and pattern recognition are used to align and compare molecular shapes and sub-shapes. Here, a shape is represented by a set of points distributed on the van…

Despite strong zero-shot performance, SAM is unreliable under domain shift due to Mask-level Confidence Confusion (MCC), where a single IoU-based mask score fails to reflect pixel-wise reliability near boundaries. Motivated by the contrast…

We present a new method for understanding the performance of a model in virtual drug screening tasks. While most virtual screening problems present as a mix between ranking and classification, the models are typically trained as regression…

The crucial field of Optical Chemical Structure Recognition (OCSR) aims to transform chemical structure photographs into machine-readable formats so that chemical databases may be efficiently stored and queried. Although a number of OCSR…

Aim: Molecular dynamics simulations and normal mode analysis are well-established approaches to generate receptor conformational ensembles (RCEs) for ligand docking and virtual screening. Here, we report new fast molecular dynamics-based…

Consistent and natural camera lens blur is important for seamlessly blending 3D virtual objects into photographed real-scenes. Since lens blur typically varies with scene depth, the placement of virtual objects and their corresponding blur…

Support vector machines and kernel methods have recently gained considerable attention in chemoinformatics. They offer generally good performance for problems of supervised classification or regression, and provide a flexible and…

Despite the recent success of state-of-the-art 3D object recognition approaches, service robots are frequently failed to recognize many objects in real human-centric environments. For these robots, object recognition is a challenging task…

Identifying the chemical structure from a graphical representation, or image, of a molecule is a challenging pattern recognition task that would greatly benefit drug development. Yet, existing methods for chemical structure recognition do…

Clustering consists of grouping together samples giving their similar properties. The problem of modeling simultaneously groups of samples and features is known as Co-Clustering. This paper introduces ROCCO - a Robust Continuous…