arXiv subjects

Jiaxin Xu

Publications and source records attributed to Jiaxin Xu.

35 records · Page 2Linked to original sources

arXiv2025

From Abstract to Actionable: Pairwise Shapley Values for Explainable AI

Explainable AI (XAI) is critical for ensuring transparency, accountability, and trust in machine learning systems as black-box models are increasingly deployed within high-stakes domains. Among XAI methods, Shapley values are widely used for their fairness and consistency axioms. However, prevalent Shapley value approximation methods commonly rely on abstract baselines or computationally intensive calculations, which can limit their interpretability and scalability. To address such challenges, we propose Pairwise Shapley Values, a novel framework that grounds feature attributions in explicit, human-relatable comparisons between pairs of data instances proximal in feature space. Our method introduces pairwise reference selection combined with single-value imputation to deliver intuitive, model-agnostic explanations while significantly reducing computational overhead. Here, we demonstrate that Pairwise Shapley Values enhance interpretability across diverse regression and classification scenarios--including real estate pricing, polymer property prediction, and drug discovery datasets. We conclude that the proposed methods enable more transparent AI systems and advance the real-world applicability of XAI.

cs.LG↗

arXiv2025

Robot-Initiated Social Control of Sedentary Behavior: Comparing the Impact of Relationship- and Target-Focused Strategies

To design social robots to effectively promote health behavior change, it is essential to understand how people respond to various health communication strategies employed by these robots. This study examines the effectiveness of two types of social control strategies from a social robot, relationship-focused strategies (emphasizing relational consequences) and target-focused strategies (emphasizing health consequences), in encouraging people to reduce sedentary behavior. A two-session lab experiment was conducted (n = 135), where participants first played a game with a robot, followed by the robot persuading them to stand up and move using one of the strategies. Half of the participants joined a second session to have a repeated interaction with the robot. Results showed that relationship-focused strategies motivated participants to stay active longer. Repeated sessions did not strengthen participants' relationship with the robot, but those who felt more attached to the robot responded more actively to the target-focused strategies. These findings offer valuable insights for designing persuasive strategies for social robots in health communication contexts.

cs.HC↗

arXiv2024

Benchmarking Complex Instruction-Following with Multiple Constraints Composition

Instruction following is one of the fundamental capabilities of large language models (LLMs). As the ability of LLMs is constantly improving, they have been increasingly applied to deal with complex human instructions in real-world scenarios. Therefore, how to evaluate the ability of complex instruction-following of LLMs has become a critical research problem. Existing benchmarks mainly focus on modeling different types of constraints in human instructions while neglecting the composition of different constraints, which is an indispensable constituent in complex instructions. To this end, we propose ComplexBench, a benchmark for comprehensively evaluating the ability of LLMs to follow complex instructions composed of multiple constraints. We propose a hierarchical taxonomy for complex instructions, including 4 constraint types, 19 constraint dimensions, and 4 composition types, and manually collect a high-quality dataset accordingly. To make the evaluation reliable, we augment LLM-based evaluators with rules to effectively verify whether generated texts can satisfy each constraint and composition. Furthermore, we obtain the final evaluation score based on the dependency structure determined by different composition types. ComplexBench identifies significant deficiencies in existing LLMs when dealing with complex instructions with multiple constraints composition.

cs.CL↗

arXiv2024

Graph Diffusion Transformers for Multi-Conditional Molecular Generation

Inverse molecular design with diffusion models holds great potential for advancements in material and drug discovery. Despite success in unconditional molecular generation, integrating multiple properties such as synthetic score and gas permeability as condition constraints into diffusion models remains unexplored. We present the Graph Diffusion Transformer (Graph DiT) for multi-conditional molecular generation. Graph DiT integrates an encoder to learn numerical and categorical property representations with the Transformer-based denoiser. Unlike previous graph diffusion models that add noise separately on the atoms and bonds in the forward diffusion process, Graph DiT is trained with a novel graph-dependent noise model for accurate estimation of graph-related noise in molecules. We extensively validate Graph DiT for multi-conditional polymer and small molecule generation. Results demonstrate the superiority of Graph DiT across nine metrics from distribution learning to condition control for molecular properties. A polymer inverse design task for gas separation with feedback from domain experts further demonstrates its practical utility.

cs.LG↗

arXiv2024

On a class of planar Schrödinger-Poisson system with a bounded potential well

In this paper, we deal with the planar Schrödinger-Poisson system \begin{equation*}\begin{cases} -Δu + V(x) u + ϕu = b|u|^{p-2} u \ &\text{in}\ \mathbb{R}^{2},\\Δϕ= u^{2} &\text{in}\ \mathbb{R}^{2},\end{cases} \end{equation*} where $b \geq 0$, $p > 2 $ and $V \in C(\mathbb{R}^2, \mathbb{R})$ is a potential function with $\inf_{\mathbb{R}^2} V >0$. Suppose moreover that $V$ exhibits a bounded potential well in the sense that $\lim_{|x|\rightarrow \infty} V(x)$ exists and is equal to $\sup_{\mathbb{R}^2} V$. By using variational methods, we obtain the existence of ground state solutions for this system in the case where $p \geq 3$. Furthermore, we also present a minimax characterization of ground state solutions. The main feature of this work is that we do not assume any periodicity or symmetry condition on the external potential $V$, which is essential to establish the compactness condition of Cerami sequences.

math.AP↗

arXiv2024

Ground states of planar Schrödinger-Poisson systems with an unbounded potential

In this paper, we deal with a class of planar Schrödinger-Poisson systems, namely, $-Δu+V(x)u+\fracγ{2π}\bigl(\log(|\cdot|)\ast|u|^{2}\bigr)u=b|u|^{p-2}u\ \text{in}\ \mathbb{R}^{2}$, where $γ> 0$, $b \geq 0$, $p>2$ and $V \in C(\mathbb{R}^2, \mathbb{R})$ is an unbounded potential function with $\inf_{\mathbb{R}^2} V >0$. Suppose moreover that the potential $V$ satisfies $\left|\{x \in \mathbb{R}^2:\: V(x)\leq M\}\right| < \infty$ for every $M>0$, we establish the existence of ground state solutions for this system via variational methods. Furthermore, we also explore the minimax characterization of ground state solutions. Our main results can be viewed as a counterpart of the result from Molle and Sardilli (Proc. Edinb. Math. Soc. 65:1133-1146, 2022), where the authors studied the existence of ground state solutions for the above planar Schrödinger-Poisson system in the case where $b>0$ and $p >4$.

math.AP↗

arXiv2024

Demonstrating HumanTHOR: A Simulation Platform and Benchmark for Human-Robot Collaboration in a Shared Workspace

Human-robot collaboration (HRC) in a shared workspace has become a common pattern in real-world robot applications and has garnered significant research interest. However, most existing studies for human-in-the-loop (HITL) collaboration with robots in a shared workspace evaluate in either simplified game environments or physical platforms, falling short in limited realistic significance or limited scalability. To support future studies, we build an embodied framework named HumanTHOR, which enables humans to act in the simulation environment through VR devices to support HITL collaborations in a shared workspace. To validate our system, we build a benchmark of everyday tasks and conduct a preliminary user study with two baseline algorithms. The results show that the robot can effectively assist humans in collaboration, demonstrating the significance of HRC. The comparison among different levels of baselines affirms that our system can adequately evaluate robot capabilities and serve as a benchmark for different robot algorithms. The experimental results also indicate that there is still much room in the area and our system can provide a preliminary foundation for future HRC research in a shared workspace. More information about the simulation environment, experiment videos, benchmark descriptions, and additional supplementary materials can be found on the website: https://sites.google.com/view/humanthor/.

cs.RO↗

arXiv2024

Superior Polymeric Gas Separation Membrane Designed by Explainable Graph Machine Learning

Gas separation using polymer membranes promises to dramatically drive down the energy, carbon, and water intensity of traditional thermally driven separation, but developing the membrane materials is challenging. Here, we demonstrate a novel graph machine learning (ML) strategy to guide the experimental discovery of synthesizable polymer membranes with performances simultaneously exceeding the empirical upper bounds in multiple industrially important gas separation tasks. Two predicted candidates are synthesized and experimentally validated to perform beyond the upper bounds for multiple gas pairs (O2/N2, H2/CH4, and H2/N2). Notably, the O2/N2 separation selectivity is 1.6-6.7 times higher than existing polymer membranes. The molecular origin of the high performance is revealed by combining the inherent interpretability of our ML model, experimental characterization, and molecule-level simulation. Our study presents a unique explainable ML-experiment combination to tackle challenging energy material design problems in general, and the discovered polymers are beneficial for industrial gas separation.

cond-mat.mtrl-sci↗

arXiv2023

Data-Centric Learning from Unlabeled Graphs with Diffusion Model

Graph property prediction tasks are important and numerous. While each task offers a small size of labeled examples, unlabeled graphs have been collected from various sources and at a large scale. A conventional approach is training a model with the unlabeled graphs on self-supervised tasks and then fine-tuning the model on the prediction tasks. However, the self-supervised task knowledge could not be aligned or sometimes conflicted with what the predictions needed. In this paper, we propose to extract the knowledge underlying the large set of unlabeled graphs as a specific set of useful data points to augment each property prediction model. We use a diffusion model to fully utilize the unlabeled graphs and design two new objectives to guide the model's denoising process with each task's labeled data to generate task-specific graph examples and their labels. Experiments demonstrate that our data-centric approach performs significantly better than fifteen existing various methods on fifteen tasks. The performance improvement brought by unlabeled data is visible as the generated labeled examples unlike the self-supervised learning.

cs.LG↗

arXiv2022

Adversarial Attacks and Defenses in Physiological Computing: A Systematic Review

Physiological computing uses human physiological data as system inputs in real time. It includes, or significantly overlaps with, brain-computer interfaces, affective computing, adaptive automation, health informatics, and physiological signal based biometrics. Physiological computing increases the communication bandwidth from the user to the computer, but is also subject to various types of adversarial attacks, in which the attacker deliberately manipulates the training and/or test examples to hijack the machine learning algorithm output, leading to possible user confusion, frustration, injury, or even death. However, the vulnerability of physiological computing systems has not been paid enough attention to, and there does not exist a comprehensive review on adversarial attacks to them. This paper fills this gap, by providing a systematic review on the main research areas of physiological computing, different types of adversarial attacks and their applications to physiological computing, and the corresponding defense strategies. We hope this review will attract more research interests on the vulnerability of physiological computing systems, and more importantly, defense strategies to make them more secure.

cs.LG↗

arXiv2022

Heavy-Tailed Loss Frequencies from Mixtures of Negative Binomial and Poisson Counts

Heavy-tailed random variables have been used in insurance research to model both loss frequencies and loss severities, with substantially more emphasis on the latter. In the present work, we take a step toward addressing this imbalance by exploring the class of heavy-tailed frequency models formed by continuous mixtures of Negative Binomial and Poisson random variables. We begin by defining the concept of a calibrative family of mixing distributions (each member of which is identifiable from its associated Negative Binomial mixture), and show how to construct such families from only a single member. We then introduce a new heavy-tailed frequency model -- the two-parameter ZY distribution -- as a generalization of both the one-parameter Zeta and Yule distributions, and construct calibrative families for both the new distribution and the heavy-tailed two-parameter Waring distribution. Finally, we pursue natural extensions of both the ZY and Waring families to a unifying, four-parameter heavy-tailed model, providing the foundation for a novel loss-frequency modeling approach to complement conventional GLM analyses. This approach is illustrated by application to a classic set of Swedish commercial motor-vehicle insurance loss data.

stat.ME↗

arXiv2022

Graph Rationalization with Environment-based Augmentations

Rationale is defined as a subset of input features that best explains or supports the prediction by machine learning models. Rationale identification has improved the generalizability and interpretability of neural networks on vision and language data. In graph applications such as molecule and polymer property prediction, identifying representative subgraph structures named as graph rationales plays an essential role in the performance of graph neural networks. Existing graph pooling and/or distribution intervention methods suffer from lack of examples to learn to identify optimal graph rationales. In this work, we introduce a new augmentation operation called environment replacement that automatically creates virtual data examples to improve rationale identification. We propose an efficient framework that performs rationale-environment separation and representation learning on the real and augmented examples in latent spaces to avoid the high complexity of explicit graph decoding and encoding. Comparing against recent techniques, experiments on seven molecular and four polymer real datasets demonstrate the effectiveness and efficiency of the proposed augmentation-based graph rationalization framework.

cs.LG↗

arXiv2021

Machine Learning-Assisted Exploration of Thermally Conductive Polymers Based on High-Throughput Molecular Dynamics Simulations

Finding amorphous polymers with higher thermal conductivity is important, as they are ubiquitous in heat transfer applications. With recent progress in material informatics, machine learning approaches have been increasingly adopted for finding or designing materials with desired properties. However, relatively limited effort has been put into finding thermally conductive polymers using machine learning, mainly due to the lack of polymer thermal conductivity databases with reasonable data volume. In this work, we combine high-throughput molecular dynamics (MD) simulations and machine learning to explore polymers with relatively high thermal conductivity (> 0.300 W/m-K). We first randomly select 365 polymers from the existing PolyInfo database and calculate their thermal conductivity using MD simulations. The data are then employed to train a machine learning regression model to quantify the structure-thermal conductivity relation, which is further leveraged to screen polymer candidates in the PolyInfo database with thermal conductivity > 0.300 W/m-K. 133 polymers with MD-calculated thermal conductivity above this threshold are eventually identified. Polymers with a wide range of thermal conductivity values are selected for re-calculation under different simulation conditions, and those polymers found with thermal conductivity above 0.300 W/m-K are mostly calculated to maintain values above this threshold despite fluctuation in the exact values. A classification model is also constructed, and similar results were obtained compared to the regression model in predicting polymers with thermal conductivity above or below 0.300 W/m-K. The strategy and results from this work may contribute to automating the design of polymers with high thermal conductivity.

cond-mat.mtrl-sci↗

arXiv2021

Characterizing the Zeta Distribution via Continuous Mixtures

We offer two novel characterizations of the Zeta distribution: first, as tractable continuous mixtures of Negative Binomial distributions (with fixed shape parameter, r > 0), and second, as a tractable continuous mixture of Poisson distributions. In both the Negative Binomial case for r >= 1 and the Poisson case, the resulting Zeta distributions are identifiable because each mixture can be associated with a unique mixing distribution. In the Negative Binomial case for 0 < r < 1, the mixing distributions are quasi-distributions (for which the quasi-probability density function assumes some negative values).

math.PR↗

arXiv2020

Extremely High Thermal Conductivity of Aligned Polyacetylene Predicted using First-Principles-Informed United-Atom Force Field

Molecular simulations of polymer rely on accurate force fields to describe the inter-atomic interactions. In this work, we use first-principles density functional theory (DFT) calculations to parameterize a united-atom force field for polyacetylene (PA), a conjugated polymer potentially of high thermal conductivity. Different electron correlation functionals in DFT have been tested. Bonding interactions for the alternating single and double bonds in the conjugated polymer backbone are explicitly described and Class II anharmonic functions are separately parameterized. Bond angle and dihedral interactions are also anharmonic and parameterized against DFT energy surfaces. The established force field is then used in molecular dynamics (MD) simulations to calculate the thermal conductivity of single PA chains and PA crystals with different simulation domain lengths. It is found that the thermal conductivity values of both PA single chains and crystals are very high and are length-dependent. At 790 nm, their respective thermal conductivity values are ~480 Wm-1K-1 and ~320 Wm-1K-1, which are comparatively higher than those of polyethylene (PE), the most thermally conductive polymer fiber measured up-to-date.

cond-mat.mtrl-sci↗

arXiv2019

Literature Review: Human Segmentation with Static Camera

Our research topic is Human segmentation with static camera. This topic can be divided into three sub-tasks, which are object detection, instance identification and segmentation. These sub-tasks are three closely related subjects. The development of each subject has great impact on the other two fields. In this literature review, we will first introduce the background of human segmentation and then talk about issues related to the above three fields as well as how they interact with each other.

cs.CV↗

arXiv2017

House Price Prediction Using LSTM

In this paper, we use the house price data ranging from January 2004 to October 2016 to predict the average house price of November and December in 2016 for each district in Beijing, Shanghai, Guangzhou and Shenzhen. We apply Autoregressive Integrated Moving Average model to generate the baseline while LSTM networks to build prediction model. These algorithms are compared in terms of Mean Squared Error. The result shows that the LSTM model has excellent properties with respect to predict time series. Also, stateful LSTM networks and stack LSTM networks are employed to further study the improvement of accuracy of the house prediction model.

cs.LG↗