Related papers: AANet: Virtual Screening under Structural Uncertai…

Localization is an indispensable component of a robot's autonomy stack that enables it to determine where it is in the environment, essentially making it a precursor for any action execution or planning. Although convolutional neural…

Molecular docking is a cornerstone of drug discovery, relying on high-resolution ligand-bound structures to achieve accurate predictions. However, obtaining these structures is often costly and time-intensive, limiting their availability.…

The utilisation of deep learning segmentation algorithms that learn complex organs and tissue patterns and extract essential regions of interest from the noisy background to improve the visual ability for medical image diagnosis has…

Multi-view anomaly detection aims to identify surface defects on complex objects using observations captured from multiple viewpoints. However, existing unsupervised methods often suffer from feature inconsistency arising from viewpoint…

Audio and visual signals typically occur simultaneously, and humans possess an innate ability to correlate and synchronize information from these two modalities. Recently, a challenging problem known as Audio-Visual Segmentation (AVS) has…

Visual Grounding (VG) aims to locate the most relevant region in an image, based on a flexible natural language query but not a pre-defined label, thus it can be a more useful technique than object detection in practice. Most…

The accurate identification of antiviral peptides (AVPs) is crucial for novel drug development. However, existing methods still have limitations in capturing complex sequence dependencies and distinguishing confusing samples with high…

Vessel segmentation is crucial in many medical image applications, such as detecting coronary stenoses, retinal vessel diseases and brain aneurysms. However, achieving high pixel-wise accuracy, complete topology structure and robustness to…

Accurate lumbar spine segmentation is crucial for diagnosing spinal disorders. Existing methods typically use coarse-grained segmentation strategies that lack the fine detail needed for precise diagnosis. Additionally, their reliance on…

Accurately predicting the three-dimensional structures of protein-ligand complexes remains a fundamental challenge in computational drug discovery that limits the pace and success of therapeutic design. Deep learning methods have recently…

Medical image segmentation requires large annotated datasets, creating a significant bottleneck for clinical applications. While few-shot segmentation methods can learn from minimal examples, existing approaches demonstrate suboptimal…

Online zero-shot 3D instance segmentation of a progressively reconstructed scene is both a critical and challenging task for embodied applications. With the success of visual foundation models (VFMs) in the image domain, leveraging 2D…

Protein-ligand scoring is an important step in a structure-based drug design pipeline. Selecting a correct binding pose and predicting the binding affinity of a protein-ligand complex enables effective virtual screening. Machine learning…

Structure-based virtual screening (SBVS) is a key workflow in computational drug discovery. SBVS models are assessed by measuring the enrichment of known active molecules over decoys in retrospective screens. However, the standard formula…

Applying deep learning concepts from image detection and graph theory has greatly advanced protein-ligand binding affinity prediction, a challenge with enormous ramifications for both drug discovery and protein engineering. We build upon…

Virtual screening plays a critical role in modern drug discovery by enabling the identification of promising candidate molecules for experimental validation. Traditional machine learning methods such, as Support Vector Machines (SVM) and…

Sampling physically valid ligand-binding poses remains a major challenge in molecular docking, particularly for unseen or structurally diverse targets. We introduce PocketVina, a fast and memory-efficient, search-based docking framework…

Deep learning has great potential for accurate detection and classification of diseases with medical imaging data, but the performance is often limited by the number of training datasets and memory requirements. In addition, many deep…

Consistency and reliability are crucial for conducting AI research. Many famous research fields, such as object detection, have been compared and validated with solid benchmark frameworks. After AlphaFold2, the protein folding task has…

The rise of cost involved with drug discovery and current speed of which they are discover, underscore the need for more efficient structure-based drug design (SBDD) methods. We employ Generative Flow Networks (GFlowNets), to effectively…