相关论文: Boltzina: Efficient and Accurate Virtual Screening…

Accurately measuring protein-RNA binding affinity is crucial in many biological processes and drug design. Previous computational methods for protein-RNA binding affinity prediction rely on either sequence or structure features, unable to…

Understanding how proteins structurally interact is crucial to modern biology, with applications in drug discovery and protein design. Recent machine learning methods have formulated protein-small molecule docking as a generative problem…

With the growing demand for vision applications and deployment across edge devices, the development of hardware-friendly architectures that maintain performance during device deployment becomes crucial. Neural architecture search (NAS)…

Accurate prediction of drug-target interactions is critical for advancing drug discovery. By reducing time and cost, machine learning and deep learning can accelerate this laborious discovery process. In a novel approach, BarlowDTI, we…

We present an efficient end-to-end pipeline for largescale landmark recognition and retrieval. We show how to combine and enhance concepts from recent research in image retrieval and introduce two architectures especially suited for…

Fast and scalable Content-Based Image Retrieval using visual features is required for document analysis, Medical image analysis, etc. in the present age. Convolutional Neural Network (CNN) activations as features achieved their outstanding…

Large pre-trained DNA language models such as DNABERT-2, Nucleotide Transformer, and HyenaDNA have demonstrated strong performance on various genomic benchmarks. However, most applications rely on expensive fine-tuning, which works best…

Vision Transformers (ViTs) have achieved state-of-the-art accuracy on various computer vision tasks. However, their high computational complexity prevents them from being applied to many real-world applications. Weight and token pruning are…

As processor designs grow more complex, verification remains bottlenecked by slow software simulation and low-quality random test stimuli. Recent research has applied software fuzzers to hardware verification, but these rely on semantically…

Systems involving human-robot collaboration necessarily require that steps be taken to ensure safety of the participating human. This is usually achievable if accurate, reliable estimates of the human's pose are available. In this paper, we…

We implement and analyse a sparse / indirect-addressing data structure for the Lattice Boltzmann Method to support efficient compute kernels for fluid dynamics problems with a high number of non-fluid nodes in the domain, such as in porous…

Digital image spoofing has emerged as a significant security threat in biometric authentication systems, particularly those relying on facial recognition. This study evaluates the performance of three vision based models, MobileNetV2,…

Data-driven predictive methods which can efficiently and accurately transform protein sequences into biologically active structures are highly valuable for scientific research and medical development. Determining accurate folding landscape…

Large-scale vision foundation models such as DINOv2 boast impressive performances by leveraging massive architectures and training datasets. But numerous scenarios require practitioners to reproduce those pre-training solutions, such as on…

Virtual screening can accelerate drug discovery by identifying promising candidates for experimental evaluation. Machine learning is a powerful method for screening, as it can learn complex structure-property relationships from experimental…

The prediction of structure dependent molecular properties, such as collision cross sections as measured using ion mobility spectrometry, are crucially dependent on the selection of the correct population of molecular conformers. Here, we…

Computational virtual high-throughput screening (VHTS) with density functional theory (DFT) and machine-learning (ML)-acceleration is essential in rapid materials discovery. By necessity, efficient DFT-based workflows are carried out with a…

In drug discovery, molecular docking is the task in charge of estimating the position of a molecule when interacting with the docking site. This task is usually used to perform screening of a large library of molecules, in the early phase…

Selecting an effective docking algorithm is highly context-dependent, and no single method performs reliably across structural, chemical, or protocol regimes. We introduce MolAS, a lightweight algorithm selection system that predicts…

Protein-ligand interactions are one of the fundamental types of molecular interactions in living systems. Ligands are small molecules that interact with protein molecules at specific regions on their surfaces called binding sites. Tasks…