相关论文: PoseX: AI Defeats Physics Approaches on Protein-Li…

In this paper, we introduce an approach to the protein folding problem from the point of view of statistical physics. Protein folding is a stochastic process by which a polypeptide folds into its characteristic and functional 3D structure…

We have earlier reported the iMOLSDOCK technique to perform induced-fit peptide-protein docking. iMOLSDOCK uses the mutually orthogonal Latin squares (MOLS) technique to sample the conformation and the docking pose of the small molecule…

Deep learning's rise since the early 2010s has transformed fields like computer vision and natural language processing and strongly influenced biomedical research. For drug discovery specifically, a key inflection - akin to vision's…

Computer-aided diagnosis (CADx) algorithms in medicine provide patient-specific decision support for physicians. These algorithms are usually applied after full acquisition of high-dimensional multimodal examination data, and often assume…

Existing benchmarks fail to capture a crucial aspect of intelligence: physical reasoning, the integrated ability to combine domain knowledge, symbolic reasoning, and understanding of real-world constraints. To address this gap, we introduce…

AI alignment research aims to develop techniques to ensure that AI systems do not cause harm. However, every alignment technique has failure modes, which are conditions in which there is a non-negligible chance that the technique fails to…

Recent advances in Artificial Intelligence have enabled multi-modal systems to model and translate diverse information spaces. Extending beyond text and vision, we introduce OneProt, a multi-modal AI for proteins that integrates structural,…

Pose prediction is to predict future poses given a window of previous poses. In this paper, we propose a new problem that predicts poses using 3D joint coordinate sequences. Different from the traditional pose prediction based on Mocap…

Human silhouette extraction is a fundamental task in computer vision with applications in various downstream tasks. However, occlusions pose a significant challenge, leading to incomplete and distorted silhouettes. To address this…

Side chain flexibility is an important factor in ligand binding. In order to determine the extent to which side chain flexibility is involved in ligand binding, a knowledge-based approach was taken. A database composed of examples of…

Proteins perform critical processes in all living systems: converting solar energy into chemical energy, replicating DNA, as the basis of highly performant materials, sensing and much more. While an incredible range of functionality has…

Pose estimation has promised to impact healthcare by enabling more practical methods to quantify nuances of human movement and biomechanics. However, despite the inherent connection between pose estimation and biomechanics, these…

Human pose and shape (HPS) estimation methods achieve remarkable results. However, current HPS benchmarks are mostly designed to test models in scenarios that are similar to the training data. This can lead to critical situations in…

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…

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…

In this paper we show that a dynamical description of the protein folding process provides an effective representation of equilibrium properties and it allows for a direct investigation of the mechanisms ruling the approach towards the…

Recent advances in multi-modal large language models (MLLMs) and chain-of-thought (CoT) reasoning have led to significant progress in image and text generation tasks. However, the field of 3D human pose generation still faces critical…

Effectiveness and interpretability are two essential properties for trustworthy AI systems. Most recent studies in visual reasoning are dedicated to improving the accuracy of predicted answers, and less attention is paid to explaining the…

Human pose estimation (i.e., locating the body parts / joints of a person) is a fundamental problem in human-computer interaction and multimedia applications. Significant progress has been made based on the development of depth sensors,…

Modeling and prediction of human motion dynamics has long been a challenging problem in computer vision, and most existing methods rely on the end-to-end supervised training of various architectures of recurrent neural networks. Inspired by…