相关论文: Exploring QSAR Models for Activity-Cliff Predictio…

Proteolysis-targeting chimeras (PROTACs) represent a promising therapeutic modality that induces targeted protein degradation by hijacking the ubiquitin-proteasome system. However, rational PROTAC design remains challenging due to the…

Artificial intelligence (AI) has been widely applied in drug discovery with a major task as molecular property prediction. Despite booming techniques in molecular representation learning, key elements underlying molecular property…

Complex human activity recognition (CHAR) remains a pivotal challenge within ubiquitous computing, especially in the context of smart environments. Existing studies typically require meticulous labeling of both atomic and complex…

The world is covered with millions of buildings, and precisely knowing each instance's position and extents is vital to a multitude of applications. Recently, automated building footprint segmentation models have shown superior detection…

Predicting compound-protein affinity is critical for accelerating drug discovery. Recent progress made by machine learning focuses on accuracy but leaves much to be desired for interpretability. Through molecular contacts underlying…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Activity and property prediction models are the central workhorses in drug discovery and materials sciences, but currently they have to be trained or fine-tuned for new tasks. Without training or fine-tuning, scientific language models…

Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular…

Long-range corrected (LC) hybrid functionals and asymptotically corrected (AC) model potentials are two distinct density functional methods with correct asymptotic behavior. They are known to be accurate for properties that are sensitive to…

Accurate prediction of molecular activities is crucial for efficient drug discovery, yet remains challenging due to limited and noisy datasets. We introduce Similarity-Quantized Relative Learning (SQRL), a learning framework that…

Activity coefficients, which are a measure of the non-ideality of liquid mixtures, are a key property in chemical engineering with relevance to modeling chemical and phase equilibria as well as transport processes. Although experimental…

Wi-Fi-based human activity recognition (HAR) has emerged as a promising approach for contactless sensing, leveraging channel state information (CSI) collected from wireless transceivers. While existing studies have primarily concentrated on…

Predicting monomer reactivity ratios is crucial for controlling monomer sequence distribution in copolymers and their properties. Traditional experimental methods of determining reactivity ratios are time-consuming and resource-intensive,…

CXCR7, a G-protein-coupled chemokine receptor, has recently emerged as a key player in cancer progression, particularly in driving angiogenesis and metastasis. Despite its significance, currently, few effective inhibitors exist for…

It is well known that Drug Design is often a costly process both in terms of time and economic effort. While good Quantitative Structure-Activity Relationship models (QSAR) can help predicting molecular properties without the need to…

Quantitative Structure-Activity Relationship (QSAR) modeling is a cornerstone of computational drug discovery. This research demonstrates the successful application of a Quantum Multiple Kernel Learning (QMKL) framework to enhance QSAR…

Methods for combining predictions from different models in a supervised learning setting must somehow estimate/predict the quality of a model's predictions at unknown future inputs. Many of these methods (often implicitly) make the…

Few-shot action recognition (FSAR) has recently made notable progress through set matching and efficient adaptation of large-scale pre-trained models. However, two key limitations persist. First, existing set matching metrics typically rely…

Deep-learning based computer vision models have proved themselves to be ground-breaking approaches to human activity recognition (HAR). However, most existing works are dedicated to improve the prediction accuracy through either creating…

Activity recognition computer vision algorithms can be used to detect the presence of autism-related behaviors, including what are termed "restricted and repetitive behaviors", or stimming, by diagnostic instruments. The limited data that…