Related papers: Towards Unified AI Drug Discovery with Multiple Kn…

There is an increasing need in our society to achieve faster advances in Science to tackle urgent problems, such as climate changes, environmental hazards, sustainable energy systems, pandemics, among others. In certain domains like…

The objective of this research is to introduce a network specialized in predicting drugs that can be repurposed by investigating real-world evidence sources, such as clinical trials and biomedical literature. Specifically, it aims to…

Automatic diagnosis (AD), a critical application of AI in healthcare, employs machine learning techniques to assist doctors in gathering patient symptom information for precise disease diagnosis. The Transformer-based method utilizes an…

Drug combination therapy has become a increasingly promising method in the treatment of cancer. However, the number of possible drug combinations is so huge that it is hard to screen synergistic drug combinations through wet-lab…

Background: Computational drug repurposing is a cost- and time-efficient approach that aims to identify new therapeutic targets or diseases (indications) of existing drugs/compounds. It is especially critical for emerging and/or orphan…

Multimodal learning, integrating histology images and genomics, promises to enhance precision oncology with comprehensive views at microscopic and molecular levels. However, existing methods may not sufficiently model the shared or…

Embodied AI has made significant progress acting in unexplored environments. However, tasks such as object search have largely focused on efficient policy learning. In this work, we identify several gaps in current search methods: They…

Purpose High dimensional, multimodal data can nowadays be analyzed by huge deep neural networks with little effort. Several fusion methods for bringing together different modalities have been developed. Given the prevalence of…

Knowledge distillation (KD) has traditionally relied on a static teacher-student framework, where a large, well-trained teacher transfers knowledge to a single student model. However, these approaches often suffer from knowledge…

Identifying novel drug-target interactions (DTI) is a critical and rate limiting step in drug discovery. While deep learning models have been proposed to accelerate the identification process, we show that state-of-the-art models fail to…

Deep learning models, though having achieved great success in many different fields over the past years, are usually data hungry, fail to perform well on unseen samples, and lack of interpretability. Various prior knowledge often exists in…

Prediction of toxicity levels of chemical compounds is an important issue in Quantitative Structure-Activity Relationship (QSAR) modeling. Although toxicity prediction has achieved significant progress in recent times through deep learning,…

Current pharmaceutical formulation development still strongly relies on the traditional trial-and-error approach by individual experiences of pharmaceutical scientists, which is laborious, time-consuming and costly. Recently, deep learning…

The rapid expansion of data from diverse sources has made anomaly detection (AD) increasingly essential for identifying unexpected observations that may signal system failures, security breaches, or fraud. As datasets become more complex…

Collaborative learning has emerged as a key paradigm in large-scale intelligent systems, enabling distributed agents to cooperatively train their models while addressing their privacy concerns. Central to this paradigm is knowledge…

Artificial intelligence (AI) systems hold great promise to improve healthcare over the next decades. Specifically, AI systems leveraging multiple data sources and input modalities are poised to become a viable method to deliver more…

AI-aided drug discovery (AIDD) is gaining increasing popularity due to its promise of making the search for new pharmaceuticals quicker, cheaper and more efficient. In spite of its extensive use in many fields, such as ADMET prediction,…

Accurate estimation of uncertainty in deep learning is critical for deploying models in high-stakes domains such as medical diagnosis and autonomous decision-making, where overconfident predictions can lead to harmful outcomes. In practice,…

Multimodal deep learning systems which employ multiple modalities like text, image, audio, video, etc., are showing better performance in comparison with individual modalities (i.e., unimodal) systems. Multimodal machine learning involves…

The arc of drug discovery entails a multiparameter optimization problem spanning vast length scales. They key parameters range from solubility (angstroms) to protein-ligand binding (nanometers) to in vivo toxicity (meters). Through feature…