相关论文: PLANET v2.0: A comprehensive Protein-Ligand Affini…

As powerful pre-trained vision-language models (VLMs) like CLIP gain prominence, numerous studies have attempted to combine VLMs for downstream tasks. Among these, prompt learning has been validated as an effective method for adapting to…

Understanding the structure of the protein-ligand complex is crucial to drug development. Existing virtual structure measurement and screening methods are dominated by docking and its derived methods combined with deep learning. However,…

The inability to interpret the model prediction in semantically and visually meaningful ways is a well-known shortcoming of most existing computer-aided diagnosis methods. In this paper, we propose MDNet to establish a direct multimodal…

Human texture perception is a weighted average of multi-sensory inputs: visual and tactile. While the visual sensing mechanism extracts global features, the tactile mechanism complements it by extracting local features. The lack of coupled…

Recent advances in topology-based modeling have accelerated progress in physical modeling and molecular studies, including applications to protein-ligand binding affinity. In this work, we introduce the Persistent Laplacian Decision Tree…

Protein-protein interactions (PPIs) are fundamental to numerous cellular processes, and their characterization is vital for understanding disease mechanisms and guiding drug discovery. While protein language models (PLMs) have demonstrated…

Strong gravitational lensing is a powerful tool to provide constraints on galaxy mass distributions and cosmological parameters, such as the Hubble constant, $H_0$. Nevertheless, inference of such parameters from images of lensing systems…

We introduce Disk2Planet, a machine learning-based tool to infer key parameters in disk-planet systems from observed protoplanetary disk structures. Disk2Planet takes as input the disk structures in the form of two-dimensional density and…

This letter gives results on improving protein-ligand binding affinity predictions based on molecular dynamics simulations using machine learning potentials with a hybrid neural network potential and molecular mechanics methodology…

In recent years machine learning (ML) took bio- and cheminformatics fields by storm, providing new solutions for a vast repertoire of problems related to protein sequence, structure, and interactions analysis. ML techniques, deep neural…

Compound identification from tandem mass spectrometry (MS/MS) data is a critical step in the analysis of complex mixtures. Typical solutions for the MS/MS spectrum to compound (MS2C) problem involve comparing the unknown spectrum against a…

We demonstrate the application of mixture density networks (MDNs) in the context of automated radiation therapy treatment planning. It is shown that an MDN can produce good predictions of dose distributions as well as reflect uncertain…

Downsampling is widely adopted to achieve a good trade-off between accuracy and latency for visual recognition. Unfortunately, the commonly used pooling layers are not learned, and thus cannot preserve important information. As another…

Predicting drug-target affinity is fundamental to virtual screening and lead optimization. However, existing deep models often suffer from representation collapse in stringent cold-start regimes, where the scarcity of labels and domain…

In skeleton-based human activity understanding, existing methods often adopt the contrastive learning paradigm to construct a discriminative feature space. However, many of these approaches fail to exploit the structural inter-class…

Dense prediction tasks such as segmentation and detection of pathological entities hold crucial clinical value in computational pathology workflows. However, obtaining dense annotations on large cohorts is usually tedious and expensive.…

Existing interactive segmentation methods leverage automatic segmentation and user interactions for label refinement, significantly reducing the annotation workload compared to manual annotation. However, these methods lack quick…

Visual relationship detection, as a challenging task used to find and distinguish the interactions between object pairs in one image, has received much attention recently. In this work, we propose a novel visual relationship detection…

The deep neural network is a research hotspot for histopathological image analysis, which can improve the efficiency and accuracy of diagnosis for pathologists or be used for disease screening. The whole slide pathological image can reach…

Understanding disease similarity is critical for advancing diagnostics, drug discovery, and personalized treatment strategies. We present PhenoGnet, a novel graph-based contrastive learning framework designed to predict disease similarity…