相关论文: Coupling enhanced sampling of the apo-receptor wit…

The elastic network (EN) is a prime model that describes the long-time dynamics of biomolecules. However, the use of harmonic potentials renders this model insufficient for studying large conformational changes of proteins (e.g. stretching…

Novel Instance Detection and Segmentation (NIDS) aims at detecting and segmenting novel object instances given a few examples of each instance. We propose a unified, simple, yet effective framework (NIDS-Net) comprising object proposal…

AI-powered drug discovery typically relies on the successful prediction of compound-protein interactions, which are pivotal for the evaluation of designed compound molecules in structure-based drug design and represent a core challenge in…

Figuring out small molecule binding sites in target proteins, in the resolution of either pocket or residue, is critical in many virtual and real drug-discovery scenarios. Since it is not always easy to find such binding sites based on…

We propose a novel Enhanced Feature Aggregation and Selection network (EFASNet) for multi-person 2D human pose estimation. Due to enhanced feature representation, our method can well handle crowded, cluttered and occluded scenes. More…

6D object pose estimation is the problem of identifying the position and orientation of an object relative to a chosen coordinate system, which is a core technology for modern XR applications. State-of-the-art 6D object pose estimators…

We have earlier reported the MOLSDOCK technique to perform rigid receptor/flexible ligand docking. The method uses the MOLS method, developed in our laboratory. In this paper we report iMOLSDOCK, the 'flexible receptor' extension we have…

Chromosome enumeration is an essential but tedious procedure in karyotyping analysis. To automate the enumeration process, we develop a chromosome enumeration framework, DeepACEv2, based on the region based object detection scheme. The…

Massive molecular simulations of drug-target proteins have been used as a tool to understand disease mechanism and develop therapeutics. This work focuses on learning a generative neural network on a structural ensemble of a drug-target…

Protein rigidity and flexibility can be analyzed accurately and efficiently using the program FIRST. Previous studies using FIRST were designed to analyze the rigidity and flexibility of proteins using a single static (snapshot) structure.…

Fine-tuning Pre-trained protein language models (PLMs) has emerged as a prominent strategy for enhancing downstream prediction tasks, often outperforming traditional supervised learning approaches. As a widely applied powerful technique in…

This work examines two ways of using proper orthogonal decomposition (POD) to enhance the prior work of EITPose, a device which uses electrical impedance tomography (EIT) to detect posture by way of a band of electrodes on the forearm.…

In this paper, we study the problem of end-to-end multi-person pose estimation. State-of-the-art solutions adopt the DETR-like framework, and mainly develop the complex decoder, e.g., regarding pose estimation as keypoint box detection and…

Ensembles of independently trained neural networks are a state-of-the-art approach to estimate predictive uncertainty in Deep Learning, and can be interpreted as an approximation of the posterior distribution via a mixture of delta…

Recently exciting progress has been made on protein contact prediction, but the predicted contacts for proteins without many sequence homologs is still of low quality and not very useful for de novo structure prediction. This paper presents…

Monocular 3D pose estimation is fundamentally ill-posed due to depth ambiguity and occlusions, thereby motivating probabilistic methods that generate multiple plausible 3D pose hypotheses. In particular, diffusion-based models have recently…

The effects of ligand binding on protein structures and their in vivo functions carry numerous implications for modern biomedical research and biotechnology development efforts such as drug discovery. Although several deep learning (DL)…

Molecular dynamics (MD) simulation is widely used to study protein conformations and dynamics. However, conventional simulation suffers from being trapped in some local energy minima that are hard to escape. Thus, most computational time is…

Ensemble smoothers are among the most successful and efficient techniques currently available for history matching. However, because these methods rely on Gaussian assumptions, their performance is severely degraded when the prior geology…

Docking is an important tool in computational drug discovery that aims to predict the binding pose of a ligand to a target protein through a combination of pose scoring and optimization. A scoring function that is differentiable with…