Weimin Tan
Publications
Equivariant Evidential Deep Learning for Interatomic Potentials
Uncertainty quantification (UQ) is critical for assessing the reliability of machine learning interatomic potentials (MLIPs) in molecular dynamics (MD) simulations, identifying extrapolation regimes and enabling uncertainty-aware workflows such as active learning for training dataset construction. Existing UQ approaches for MLIPs are often limited by high computational cost or suboptimal performance. Evidential deep learning (EDL) provides a theoretically grounded single-model alternative that determines both aleatoric and epistemic uncertainty in a single forward pass. However, extending evidential formulations from scalar targets to vector-valued quantities such as atomic forces introduces substantial challenges, particularly in maintaining statistical self-consistency under rotational transformations. To address this, we propose \textit{Equivariant Evidential Deep Learning for Interatomic Potentials} ($\text{e}^2$IP), a backbone-agnostic framework that models atomic forces and their uncertainty jointly by representing uncertainty as a full $3\times3$ symmetric positive definite covariance tensor that transforms equivariantly under rotations. Experiments on diverse molecular benchmarks show that $\text{e}^2$IP provides a stronger accuracy-efficiency-reliability balance than the non-equivariant evidential baseline and the widely used ensemble method. It also achieves better data efficiency through the fully equivariant architecture while retaining single-model inference efficiency.
Tabular Incremental Inference
Tabular data is a fundamental form of data structure. The evolution of table analysis tools reflects humanity's continuous progress in data acquisition, management, and processing. The dynamic changes in table columns arise from technological advancements, changing needs, data integration, etc. However, the standard process of training AI models on tables with fixed columns and then performing inference is not suitable for handling dynamically changed tables. Therefore, new methods are needed for efficiently handling such tables in an unsupervised manner. In this paper, we introduce a new task, Tabular Incremental Inference (TabII), which aims to enable trained models to incorporate new columns during the inference stage, enhancing the practicality of AI models in scenarios where tables are dynamically changed. Furthermore, we demonstrate that this new task can be framed as an optimization problem based on the information bottleneck theory, which emphasizes that the key to an ideal tabular incremental inference approach lies in minimizing mutual information between tabular data and representation while maximizing between representation and task labels. Under this guidance, we design a TabII method with Large Language Model placeholders and Pretrained TabAdapter to provide external knowledge and Incremental Sample Condensation blocks to condense the task-relevant information given by incremental column attributes. Experimental results across eight public datasets show that TabII effectively utilizes incremental attributes, achieving state-of-the-art performance.
Tabular Incremental Inference
Tabular data is a fundamental form of data structure. The evolution of table analysis tools reflects humanity's continuous progress in data acquisition, management, and processing. The dynamic changes in table columns arise from technological advancements, changing needs, data integration, etc. However, the standard process of training AI models on tables with fixed columns and then performing inference is not suitable for handling dynamically changed tables. Therefore, new methods are needed for efficiently handling such tables in an unsupervised manner. In this paper, we introduce a new task, Tabular Incremental Inference (TabII), which aims to enable trained models to incorporate new columns during the inference stage, enhancing the practicality of AI models in scenarios where tables are dynamically changed. Furthermore, we demonstrate that this new task can be framed as an optimization problem based on the information bottleneck theory, which emphasizes that the key to an ideal tabular incremental inference approach lies in minimizing mutual information between tabular data and representation while maximizing between representation and task labels. Under this guidance, we design a TabII method with Large Language Model placeholders and Pretrained TabAdapter to provide external knowledge and Incremental Sample Condensation blocks to condense the task-relevant information given by incremental column attributes. Experimental results across eight public datasets show that TabII effectively utilizes incremental attributes, achieving state-of-the-art performance.