相关论文: SpecXMaster Technical Report

Selecting efficient multi-step synthetic routes is a central challenge in organic synthesis, particularly in medicinal and process chemistry, where route choice directly impacts feasibility, cost, and development efficiency. Data-driven…

The increasing use of ML in astronomy introduces important questions about interpretability. Due to their complexity and non-linear nature, it can be challenging to understand their decision-making process. While these models can…

AI tools in pathology have improved screening throughput, standardized quantification, and revealed prognostic patterns that inform treatment. However, adoption remains limited because most systems still lack the human-readable reasoning…

Deep learning frameworks have become powerful tools for approaching scientific problems such as turbulent flow, which has wide-ranging applications. In practice, however, existing scientific machine learning approaches have difficulty…

Reinforcement learning (RL) has been widely applied to sequential decision making, where interpretability and performance are both critical for practical adoption. Current approaches typically focus on performance and rely on post hoc…

Nuclear magnetic resonance (NMR) spectroscopy plays an essential role in deciphering molecular structure and dynamic behaviors. While AI-enhanced NMR prediction models hold promise, challenges still persist in tasks such as molecular…

Simultaneous functional PET/MR (sf-PET/MR) presents a cutting-edge multimodal neuroimaging technique. It provides an unprecedented opportunity for concurrently monitoring and integrating multifaceted brain networks built by spatiotemporally…

Nuclear Magnetic Resonance (NMR) spectroscopy is the cornerstone of small-molecule structure elucidation. While deep learning has demonstrated significant potential in automating structure elucidation and spectral simulation, current…

Multimodal artificial intelligence (AI) systems have the potential to enhance clinical decision-making by interpreting various types of medical data. However, the effectiveness of these models across all medical fields is uncertain. Each…

We demonstrate the use of deep learning for fast spectral deconstruction of speckle patterns. The artificial neural network can be effectively trained using numerically constructed multispectral datasets taken from a measured spectral…

Scattering obscures information carried by wave by producing a speckle pattern, posing a common challenge across various fields, including microscopy and astronomy. Traditional methods for extracting information from speckles often rely on…

While anomaly detection stands among the most important and valuable problems across many scientific domains, anomaly detection research often focuses on AI methods that can lack the nuance and interpretability so critical to conducting…

Artificial intelligence (AI) has brought tremendous impacts on biomedical sciences from academic researches to clinical applications, such as in biomarkers' detection and diagnosis, optimization of treatment, and identification of new…

Representation learning is a critical ingredient for natural language processing systems. Recent Transformer language models like BERT learn powerful textual representations, but these models are targeted towards token- and sentence-level…

Deep representation learning is a crucial procedure in multimedia analysis and attracts increasing attention. Most of the popular techniques rely on convolutional neural network and require a large amount of labeled data in the training…

In recent years, advances in deep learning have resulted in a plethora of successes in the use of reinforcement learning (RL) to solve complex sequential decision tasks with high-dimensional inputs. However, existing systems lack the…

Spectral lines from interstellar molecules provide crucial insights into the physical and chemical conditions of the interstellar medium. Traditional spectral line analysis relies heavily on manual intervention, which becomes impractical…

To assist in the development of machine learning methods for automated classification of spectroscopic data, we have generated a universal synthetic dataset that can be used for model validation. This dataset contains artificial spectra…

Implicit Neural Representations (INRs) have emerged as a paradigm in knowledge representation, offering exceptional flexibility and performance across a diverse range of applications. INRs leverage multilayer perceptrons (MLPs) to model…

Interpretable machine learning tackles the important problem that humans cannot understand the behaviors of complex machine learning models and how these models arrive at a particular decision. Although many approaches have been proposed, a…