相关论文: Matcha: Multi-Stage Riemannian Flow Matching for A…

Recent advancements in protein docking site prediction have highlighted the limitations of traditional rigid docking algorithms, like PIPER, which often neglect critical stochastic elements such as solvent-induced fluctuations. These…

Predicting drug-target binding affinity (DTA) is essential for identifying potential therapeutic candidates in drug discovery. However, most existing models rely heavily on static protein structures, often overlooking the dynamic nature of…

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…

Capture stages are high-end sources of state-of-the-art recordings for downstream applications in movies, games, and other media. One crucial step in almost all pipelines is matting, i.e., separating captured performances from the…

Correspondence matching plays a crucial role in numerous robotics applications. In comparison to conventional hand-crafted methods and recent data-driven approaches, there is significant interest in plug-and-play algorithms that make full…

Dense feature matching aims to estimate all correspondences between two images of a 3D scene and has recently been established as the gold-standard due to its high accuracy and robustness. However, existing dense matchers still fail or…

Conformation Generation is a fundamental problem in drug discovery and cheminformatics. And organic molecule conformation generation, particularly in vacuum and protein pocket environments, is most relevant to drug design. Recently, with…

Flow matching models generate high-fidelity molecular geometries but incur significant computational costs during inference, requiring hundreds of network evaluations. This inference overhead becomes the primary bottleneck when such models…

Accurate prediction of protein-ligand binding affinities is an essential challenge in structure-based drug design. Despite recent advances in data-driven methods for affinity prediction, their accuracy is still limited, partially because…

Protein interactions and assembly formation are fundamental to most biological processes. Predicting the assembly structure from constituent proteins -- referred to as the protein docking task -- is thus a crucial step in protein design…

Despite recent advances in protein-ligand structure prediction, deep learning methods remain limited in their ability to accurately predict binding affinities, particularly for novel protein targets dissimilar from the training set. In…

Accurate prediction of protein-ligand binding affinity is critical for drug discovery. While recent deep learning approaches have demonstrated promising results, they often rely solely on structural features of proteins and ligands,…

We suggest a new multi-modal algorithm for joint inference of paired structurally aligned samples with Rectified Flow models. While some existing methods propose a codependent generation process, they do not view the problem of joint…

Recent semi-dense image matching methods have achieved remarkable success, but two long-standing issues still impair their performance. At the coarse stage, the over-exclusion issue of their mutual nearest neighbor (MNN) matching layer…

We propose a machine learning framework based on Flow Matching (FM) to identify critical properties in many-body systems efficiently. Using the 2D XY model as a benchmark, we demonstrate that a single network, trained only on configurations…

Sampling useful three-dimensional molecular structures along with their most favorable conformations is a key challenge in drug discovery. Current state-of-the-art 3D de-novo design flow matching or diffusion-based models are limited to…

We present a highly efficient molecular dynamics scheme for calculating the concentration profile of dopants implanted in group-IV alloy, and III-V zinc blende structure materials. Our program incorporates methods for reducing computational…

Background:Prediction of protein three-dimensional structures from amino acid sequences is a long-standing goal in computational/molecular biology. The successful discrimination of protein folds would help to improve the accuracy of protein…

Accurate identification of druggable pockets and their features is essential for structure-based drug design and effective downstream docking. Here, we present RAPID-Net, a deep learning-based algorithm designed for the accurate prediction…

Designing novel proteins that bind to small molecules is a long-standing challenge in computational biology, with applications in developing catalysts, biosensors, and more. Current computational methods rely on the assumption that the…