Taylor-Sensus Network: Embracing Noise to Enlighten Uncertainty for Scientific Data

Uncertainty estimation is crucial in scientific data for machine learning. Current uncertainty estimation methods mainly focus on the model's inherent uncertainty, while neglecting the explicit modeling of noise in the data. Furthermore, noise estimation methods typically rely on temporal or spatial dependencies, which can pose a significant challenge in structured scientific data where such dependencies among samples are often absent. To address these challenges in scientific research, we propose the Taylor-Sensus Network (TSNet). TSNet innovatively uses a Taylor series expansion to model complex, heteroscedastic noise and proposes a deep Taylor block for aware noise distribution. TSNet includes a noise-aware contrastive learning module and a data density perception module for aleatoric and epistemic uncertainty. Additionally, an uncertainty combination operator is used to integrate these uncertainties, and the network is trained using a novel heteroscedastic mean square error loss. TSNet demonstrates superior performance over mainstream and state-of-the-art methods in experiments, highlighting its potential in scientific research and noise resistance. It will be open-source to facilitate the community of "AI for Science".

Bridging the Semantic-Numerical Gap: A Numerical Reasoning Method of Cross-modal Knowledge Graph for Material Property Prediction

Using machine learning (ML) techniques to predict material properties is a crucial research topic. These properties depend on numerical data and semantic factors. Due to the limitations of small-sample datasets, existing methods typically adopt ML algorithms to regress numerical properties or transfer other pre-trained knowledge graphs (KGs) to the material. However, these methods cannot simultaneously handle semantic and numerical information. In this paper, we propose a numerical reasoning method for material KGs (NR-KG), which constructs a cross-modal KG using semantic nodes and numerical proxy nodes. It captures both types of information by projecting KG into a canonical KG and utilizes a graph neural network to predict material properties. In this process, a novel projection prediction loss is proposed to extract semantic features from numerical information. NR-KG facilitates end-to-end processing of cross-modal data, mining relationships and cross-modal information in small-sample datasets, and fully utilizes valuable experimental data to enhance material prediction. We further propose two new High-Entropy Alloys (HEA) property datasets with semantic descriptions. NR-KG outperforms state-of-the-art (SOTA) methods, achieving relative improvements of 25.9% and 16.1% on two material datasets. Besides, NR-KG surpasses SOTA methods on two public physical chemistry molecular datasets, showing improvements of 22.2% and 54.3%, highlighting its potential application and generalizability. We hope the proposed datasets, algorithms, and pre-trained models can facilitate the communities of KG and AI for materials.