相关论文: Bridging Chemists and AI: An Expert-Augmented Fram…

Recent advancements in end-to-end autonomous driving systems (ADSs) underscore their potential for perception and planning capabilities. However, challenges remain. Complex driving scenarios contain rich semantic information, yet ambiguous…

Modern computer-assisted synthesis planning (CASP) systems show promises at generating chemically valid reaction steps but struggle to incorporate strategic considerations such as convergent assembly, protecting group minimization, and…

Training large AI models typically requires large-scale datasets in the machine learning process, making training and parameter-tuning process both time-consuming and costly. Some researchers address this problem by carefully synthesizing a…

Unbiased assessment of the predictivity of models learnt by supervised machine-learning methods requires knowledge of the learned function over a reserved test set (not used by the learning algorithm). The quality of the assessment depends,…

Expert workers make non-trivial decisions with significant implications. Experts' decision accuracy is thus a fundamental aspect of their judgment quality, key to both management and consumers of experts' services. Yet, in many important…

In silico tools are important for generating novel hypotheses and exploring alternatives in de novo metabolic pathway design. However, while many computational frameworks have been proposed for retrobiosynthesis, few successful examples of…

Explainable AI aims to render model behavior understandable by humans, which can be seen as an intermediate step in extracting causal relations from correlative patterns. Due to the high risk of possible fatal decisions in image-based…

Sparsely activated neural networks with conditional computation learn to route their inputs through different "expert" subnetworks, providing a form of modularity that densely activated models lack. Despite their possible benefits, models…

Learning an explainable classifier often results in low accuracy model or ends up with a huge rule set, while learning a deep model is usually more capable of handling noisy data at scale, but with the cost of hard to explain the result and…

The identification of synthetic routes that end with a desired product has been an inherently time-consuming process that is largely dependent on expert knowledge regarding a limited fraction of the entire reaction space. At present,…

Automated knowledge discovery from trending chemical literature is essential for more efficient biomedical research. How to extract detailed knowledge about chemical reactions from the core chemistry literature is a new emerging challenge…

While deep learning approaches to information extraction have had many successes, they can be difficult to augment or maintain as needs shift. Rule-based methods, on the other hand, can be more easily modified. However, crafting rules…

Materials process optimization requires reasoning over routes, conditions, tools and causal dependencies, yet most computational formulations flatten synthesis procedures into text or ordered steps. We introduce MatProcBench, a…

Most Reading Comprehension methods limit themselves to queries which can be answered using a single sentence, paragraph, or document. Enabling models to combine disjoint pieces of textual evidence would extend the scope of machine…

Retrosynthesis analysis is pivotal yet challenging in drug discovery and organic chemistry. Despite the proliferation of computational tools over the past decade, AI-based systems often fall short in generalizing across diverse reaction…

Synthetic data has emerged as a powerful resource in life sciences, offering solutions for data scarcity, privacy protection and accessibility constraints. By creating artificial datasets that mirror the characteristics of real data, allows…

Objective: Medical relations are the core components of medical knowledge graphs that are needed for healthcare artificial intelligence. However, the requirement of expert annotation by conventional algorithm development processes creates a…

Methods of Machine and Deep Learning are gradually being integrated into industrial operations, albeit at different speeds for different types of industries. The aerospace and aeronautical industries have recently developed a roadmap for…

Human-in-the-loop validation is essential in safety-critical clinical AI, yet the transition between initial model inference and expert correction is rarely analyzed as a structured signal. We introduce a diagnostic alignment framework in…

The growing scale of datasets in deep learning has introduced significant computational challenges. Dataset pruning addresses this challenge by constructing a compact but informative coreset from the full dataset with comparable…