Related papers: Coupling enhanced sampling of the apo-receptor wit…

Energy evaluation using fast Fourier transforms enables sampling billions of putative complex structures and hence revolutionized rigid protein-protein docking. However, in current methods efficient acceleration is achieved only in either…

Protein-peptide molecular docking is a difficult modeling problem. It is even more challenging when significant conformational changes that may occur during the binding process need to be predicted. In this chapter, we demonstrate the…

Compressed Deep Learning (DL) models are essential for deployment in resource-constrained environments. But their performance often lags behind their large-scale counterparts. To bridge this gap, we propose Alignment Adapter (AlAd): a…

An Equiangular tight frame (ETF) - also known as the Welch-bound-equality sequences - consists of a sequence of unit norm vectors whose absolute inner product is identical and minimal. Due to this unique property, these frames are preferred…

Establishing correspondences from image to 3D has been a key task of 6DoF object pose estimation for a long time. To predict pose more accurately, deeply learned dense maps replaced sparse templates. Dense methods also improved pose…

Many state-of-the-art automated machine learning (AutoML) systems use greedy ensemble selection (GES) by Caruana et al. (2004) to ensemble models found during model selection post hoc. Thereby, boosting predictive performance and likely…

Medical images acquired from standardized protocols show consistent macroscopic or microscopic anatomical structures, and these structures consist of composable/decomposable organs and tissues, but existing self-supervised learning (SSL)…

Crucial to the success of training a depth-based 3D hand pose estimator (HPE) is the availability of comprehensive datasets covering diverse camera perspectives, shapes, and pose variations. However, collecting such annotated datasets is…

The selection of high-affinity aptamers is of paramount interest for clinical and technological applications. A novel strategy is proposed to validate the reliability of the 3D structures of aptamers, produced in silico by using free…

Reliable three-dimensional human pose estimation (3D HPE) remains challenging due to the differences in viewpoints, environments, and camera conventions among datasets. As a result, methods that achieve near-optimal in-dataset accuracy…

Accurate screening of cancer types is crucial for effective cancer detection and precise treatment selection. However, the association between gene expression profiles and tumors is often limited to a small number of biomarker genes. While…

End-to-end design of communication systems using deep autoencoders (AEs) is gaining attention due to its flexibility and excellent performance. Besides single-user transmission, AE-based design is recently explored in multi-user setup,…

We present a method for simultaneously estimating 3D human pose and body shape from a sparse set of wide-baseline camera views. We train a symmetric convolutional autoencoder with a dual loss that enforces learning of a latent…

The AlphaFold Protein Structure Database (AFDB) offers unparalleled structural coverage at near-experimental accuracy, positioning it as a valuable resource for data-driven protein design. However, its direct use in training deep models…

We propose a three-stage 6 DoF object detection method called DPODv2 (Dense Pose Object Detector) that relies on dense correspondences. We combine a 2D object detector with a dense correspondence estimation network and a multi-view pose…

In drug discovery, molecular docking aims at characterizing the binding of a drug-like molecule to a macromolecule. AutoDock-GPU, a state-of-the-art docking software, estimates the geometrical conformation of a docked ligand-protein complex…

Representations are a foundational component of any modelling protocol, including on molecules and molecular solids. For tasks that depend on knowledge of both molecular conformation and 3D orientation, such as the modelling of molecular…

While electroencephalography (EEG) has been a popular modality for neural decoding, it often involves task specific acquisition of the EEG data. This poses challenges for the development of a unified pipeline to learn embeddings for various…

Dirichlet process mixture (DPM) models are widely used for semiparametric Bayesian analysis in educational and behavioral research, yet specifying the concentration parameter remains a critical barrier. Default hyperpriors often impose…

Predicting the binding sites of target proteins plays a fundamental role in drug discovery. Most existing deep-learning methods consider a protein as a 3D image by spatially clustering its atoms into voxels and then feed the voxelized…