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

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 the field of Structure-based Drug Design (SBDD), deep learning-based generative models have achieved outstanding performance in terms of docking score. However, further study shows that the existing molecular generative methods and…

Feature matching is an important computer vision task that involves estimating correspondences between two images of a 3D scene, and dense methods estimate all such correspondences. The aim is to learn a robust model, i.e., a model able to…

Score-based and flow-based generative models exhibit remarkable expressive capacity in capturing complex distributions, and have been extensively deployed in tasks ranging from image generation to reinforcement learning. Nevertheless, these…

Image matching is a classic and fundamental task in computer vision. In this paper, under the hypothesis that the areas outside the co-visible regions carry little information, we propose a matching key-points crop (MKPC) algorithm. The…

Advancements in AI for science unlocks capabilities for critical drug discovery tasks such as protein-ligand binding affinity prediction. However, current models overfit to existing oversimplified datasets that does not represent naturally…

The study of rigid protein-protein docking plays an essential role in a variety of tasks such as drug design and protein engineering. Recently, several learning-based methods have been proposed for the task, exhibiting much faster docking…

We propose a new method for shape recognition and retrieval based on dynamic programming. Our approach uses the dynamic programming algorithm to compute the optimal score and to find the optimal alignment between two strings. First, each…

A novel approach to simulate simple protein-ligand systems at large time- and length-scales is to couple Markov state models (MSMs) of molecular kinetics with particle-based reaction-diffusion (RD) simulations, MSM/RD. Currently, MSM/RD…

The growing significance of RNA engineering in diverse biological applications has spurred interest in developing AI methods for structure-based RNA design. While diffusion models have excelled in protein design, adapting them for RNA…

Schema matching is the process of identifying correspondences between the elements of two given schemata, essential for database management systems, data integration, and data warehousing. For datasets across different scenarios, the…

Flow matching trains a neural velocity field by regression against a target velocity associated with a prescribed probability path connecting a simple initial distribution to the data distribution. A central design choice is the path…

Machine learning has recently emerged as a powerful tool for generating new molecular and material structures. The success of state-of-the-art models stems from their ability to incorporate physical symmetries, such as translation,…

Molecular Dynamics (MD) simulations are fundamental computational tools for the study of proteins and their free energy landscapes. However, sampling protein conformational changes through MD simulations is challenging due to the relatively…

Matching objectives underpin the success of modern generative models and rely on constructing conditional paths that transform a source distribution into a target distribution. Despite being a fundamental building block, conditional paths…

Conformance checking is a fundamental task of process mining, which quantifies the extent to which the observed process executions match a normative process model. The state-of-the-art approaches compute alignments by exploring the state…

Aligning features from different modalities, is one of the most fundamental challenges for cross-modal tasks. Although pre-trained vision-language models can achieve a general alignment between image and text, they often require…

To perform recognition, molecules must locate and specifically bind their targets within a noisy biochemical environment with many look-alikes. Molecular recognition processes, especially the induced-fit mechanism, are known to involve…

Deep visual odometry has demonstrated great advancements by learning-to-optimize technology. This approach heavily relies on the visual matching across frames. However, ambiguous matching in challenging scenarios leads to significant errors…

Molecular dynamics (MD) is a crucial technique for simulating biological systems, enabling the exploration of their dynamic nature and fostering an understanding of their functions and properties. To address exploration inefficiency,…