相关论文: Advancing Ligand-based Virtual Screening and Molec…

In recent years, deep metric learning has achieved promising results in learning high dimensional semantic feature embeddings where the spatial relationships of the feature vectors match the visual similarities of the images. Similarity…

Graph edit distance (GED) is a powerful and flexible graph matching paradigm that can be used to address different tasks in structural pattern recognition, machine learning, and data mining. In this paper, some new binary linear programming…

Deep generative models have achieved tremendous success in designing novel drug molecules in recent years. A new thread of works have shown the great potential in advancing the specificity and success rate of in silico drug design by…

Similarity query is the family of queries based on some similarity metrics. Unlike the traditional database queries which are mostly based on value equality, similarity queries aim to find targets "similar enough to" the given data objects,…

Self-supervised learning has recently gained growing interest in molecular modeling for scientific tasks such as AI-assisted drug discovery. Current studies consider leveraging both 2D and 3D molecular structures for representation…

Despite the constant evolution of similarity searching research, it continues to face the same challenges stemming from the complexity of the data, such as the curse of dimensionality and computationally expensive distance functions.…

Metric learning has the aim to improve classification accuracy by learning a distance measure which brings data points from the same class closer together and pushes data points from different classes further apart. Recent research has…

With the consolidation of deep learning in drug discovery, several novel algorithms for learning molecular representations have been proposed. Despite the interest of the community in developing new methods for learning molecular embeddings…

Drug discovery is the most expensive, time demanding and challenging project in biopharmaceutical companies which aims at the identification and optimization of lead compounds from large-sized chemical libraries. The lead compounds should…

Among various distance functions for graphs, graph and subgraph edit distances (GED and SED respectively) are two of the most popular and expressive measures. Unfortunately, exact computations for both are NP-hard. To overcome this…

The process of screening molecules for desirable properties is a key step in several applications, ranging from drug discovery to material design. During the process of drug discovery specifically, protein-ligand docking, or chemical…

Protein-ligand binding prediction is central to virtual screening and affinity ranking, two fundamental tasks in drug discovery. While recent retrieval-based methods embed ligands and protein pockets into Euclidean space for…

Using class labels to represent class similarity is a typical approach to training deep hashing systems for retrieval; samples from the same or different classes take binary 1 or 0 similarity values. This similarity does not model the full…

We present TerraBind, a foundation model for protein-ligand structure and binding affinity prediction that achieves 26-fold faster inference than state-of-the-art methods while improving affinity prediction accuracy by $\sim$20\%. Current…

As the size of accessible compound libraries expands to over 10 billion, the need for more efficient structure-based virtual screening methods is emerging. Different pre-screening methods have been developed for rapid screening, but there…

Binding affinity optimization is crucial in early-stage drug discovery. While numerous machine learning methods exist for predicting ligand potency, their comparative efficacy remains unclear. This study evaluates the performance of…

The challenge of object categorization in images is largely due to arbitrary translations and scales of the foreground objects. To attack this difficulty, we propose a new approach called collaborative receptive field learning to extract…

A wide range of imaging techniques and data formats available for medical images make accurate retrieval from image databases challenging. Efficient retrieval systems are crucial in advancing medical research, enabling large-scale studies…

Transfer learning has become crucial in computer vision tasks due to the vast availability of pre-trained deep learning models. However, selecting the optimal pre-trained model from a diverse pool for a specific downstream task remains a…

Graph Edit Distance (GED) is a widely used measure of graph similarity, valued for its flexibility in encoding domain knowledge through operation costs. However, existing learning-based approximation methods follow a modeling paradigm that…