arXiv subjects

Baohua Zhang

Publications and source records attributed to Baohua Zhang.

13 recordsLinked to original sources

arXiv2026

SymDiag: Explainable Diagnosis for LLM Reasoning via Neuro-Symbolic Verification

Large language models (LLMs) increasingly serve as data-driven reasoners, yet their chains-of-thought (CoT) can be unfaithful even when final answers are correct. Most existing ``verification'' signals are not diagnostic: answer matching observes only the outcome, LLM-as-judge provides subjective and non-verifiable critiques, and scalar rewards (e.g., PRMs/RMs) offer little insight into where a multi-step derivation fails.We propose \textbf{SymDiag}, a neuro-symbolic framework that \textbf{reframes reasoning verification as structured failure diagnosis}. SymDiag translates natural-language CoT into symbolic constraints and performs step-level satisfiability/entailment checks to (i) localize failing steps and (ii) produce verifiable diagnostic evidence, including counterexamples, inconsistency witnesses, and missing-premise indicators. A central challenge is that apparent ``logic violations'' can be caused either by genuine reasoning defects or by neural-to-symbolic translation noise. SymDiag therefore incorporates a Self-Auditor that disentangles TranslationError from ReasoningError via dual symbolic encodings consistency checks, enabling robust diagnosis under partial observability. Across diverse mathematical, logical, scientific, and general reasoning benchmarks, SymDiag improves detection of unfaithful reasoning and provides substantially more effective feedback for multi-round reasoning repair than outcome-only verification and LLM-based judging, offering a principled foundation for trustworthy and scalable reasoning diagnosis.

cs.AI↗

arXiv2026

TRIDS: AI-native molecular docking framework for accelerating high-throughput virtual screening with physically valid binding poses

Molecular docking is a cornerstone of drug discovery for unveiling the mechanism of ligand-receptor interactions. With the recent advances of deep learning (DL), AI-powered molecular docking methods have achieved higher accuracy for binding pose prediction and virtual screening compared with classical physics-based methods. However, there is still a scarcity of approaches to strike a balance among accuracy, computational efficiency, and rigorous physical validity of the output conformations. In the previous two versions of DSDP, we demonstrated the effectiveness of guiding conformation sampling with the gradient of an analytic scoring function. As the third version, TRIDS was devised as an AI-native docking framework that expand the similar strategy to unify conformation sampling and docking processes with DL-based model for improving accuracy of docking and screening. Furthermore, it is tailored for seamless cooperation of AI and physics to guarantee the physical validity of predicted binding poses. Being user-friendly, TRIDS predicts the binding site, parses multiple file formats, and supports Python programming and PyMOL graphical interaction. It improves docking accuracy and passes physical validation with high computational efficiency, i.e. a single docking task is done in a fraction of second while maintaining a highly lightweight GPU memory footprint of merely hundreds of megabytes, facilitating high-throughput virtual screening in reality. As a proof of concept, TRIDS allowed us to obtain hit compounds with novel scaffolds for tumor necrosis factor-alpha (TNFα) inhibitor through a large-scale virtual screening.

physics.chem-ph↗

arXiv2026

Grounding Multi-Hop Reasoning in Structural Causal Models via Group Relative Policy Optimization

Multi-Hop Fact Verification requires complex reasoning across disparate evidence, posing significant challenges for Large Language Models , which may suffer from hallucinations and fractured logical chains. Existing methods, while improving transparency via Chain-of-Thought , often lack explicit modeling of the structural dependencies between evidence and claims. In this work, we introduce an SCM-inspired framework that grounds reasoning in explicit directed dependency graphs, treating verification as a constructive structural reasoning process rather than full causal inference with interventions or counterfactual semantics. We empirically identify an "inverted U-shaped" correlation between reasoning-chain length and accuracy, revealing that excessive structural complexity can degrade performance. To address this, we propose a rule-based reinforcement learning strategy using Group Relative Policy Optimization. This approach dynamically optimizes the trade-off between structural depth and conciseness. Extensive experiments on HoVer and EX-FEVER demonstrate that our SCM-GRPO framework outperforms strong baselines while producing more traceable reasoning structures for complex fact verification.

cs.AI↗

arXiv2025

TopoMAS: Large Language Model Driven Topological Materials Multiagent System

Topological materials occupy a frontier in condensed-matter physics thanks to their remarkable electronic and quantum properties, yet their cross-scale design remains bottlenecked by inefficient discovery workflows. Here, we introduce TopoMAS (Topological materials Multi-Agent System), an interactive human-AI framework that seamlessly orchestrates the entire materials-discovery pipeline: from user-defined queries and multi-source data retrieval, through theoretical inference and crystal-structure generation, to first-principles validation. Crucially, TopoMAS closes the loop by autonomously integrating computational outcomes into a dynamic knowledge graph, enabling continuous knowledge refinement. In collaboration with human experts, it has already guided the identification of novel topological phases SrSbO3, confirmed by first-principles calculations. Comprehensive benchmarks demonstrate robust adaptability across base Large Language Model, with the lightweight Qwen2.5-72B model achieving 94.55% accuracy while consuming only 74.3-78.4% of tokens required by Qwen3-235B and 83.0% of DeepSeek-V3's usage--delivering responses twice as fast as Qwen3-235B. This efficiency establishes TopoMAS as an accelerator for computation-driven discovery pipelines. By harmonizing rational agent orchestration with a self-evolving knowledge graph, our framework not only delivers immediate advances in topological materials but also establishes a transferable, extensible paradigm for materials-science domain.

cond-mat.mtrl-sci↗

arXiv2024

Enhancing Large Language Models with Domain-Specific Knowledge: The Case in Topological Materials

Large language models (LLMs), such as ChatGPT, have demonstrated impressive performance in the text generation task, showing the ability to understand and respond to complex instructions. However, the performance of naive LLMs in speciffc domains is limited due to the scarcity of domain-speciffc corpora and specialized training. Moreover, training a specialized large-scale model necessitates signiffcant hardware resources, which restricts researchers from leveraging such models to drive advances. Hence, it is crucial to further improve and optimize LLMs to meet speciffc domain demands and enhance their scalability. Based on the condensed matter data center, we establish a material knowledge graph (MaterialsKG) and integrate it with literature. Using large language models and prompt learning, we develop a specialized dialogue system for topological materials called TopoChat. Compared to naive LLMs, TopoChat exhibits superior performance in structural and property querying, material recommendation, and complex relational reasoning. This system enables efffcient and precise retrieval of information and facilitates knowledge interaction, thereby encouraging the advancement on the ffeld of condensed matter materials.

cs.CL↗

arXiv2024

Immersive Human-Machine Teleoperation Framework for Precision Agriculture: Integrating UAV-based Digital Mapping and Virtual Reality Control

In agricultural settings, the unstructured nature of certain production environments, along with the high complexity and inherent risks of production tasks, poses significant challenges to achieving full automation and effective on-site machine control. Remote control technology, which leverages human intelligence and precise machine movements, ensures operator safety and boosts productivity. Recently, virtual reality (VR) has shown promise in remote control applications by overcoming single-view limitations and providing three-dimensional information, yet most studies have not focused on agricultural settings. Therefore, to bridge the gap, this study proposes a large-scale digital mapping and immersive human-machine teleoperation framework specifically designed for precision agriculture. In this research, a DJI unmanned aerial vehicle (UAV) was utilized for data collection, and a novel video segmentation approach based on feature points was introduced. To accommodate the variability of complex textures, this method proposes an enhanced Structure from Motion (SfM) approach. It integrates the open Multiple View Geometry (OpenMVG) framework with Local Features from Transformers (LoFTR). The enhanced SfM produces a point cloud map, which is further processed through Multi-View Stereo (MVS) to generate a complete map model. For control, a closed-loop system utilizing TCP/IP for VR control and positioning of agricultural machinery was introduced. This system offers a fully visual-based method for immersive control, allowing operators to utilize VR technology for remote operations. The experimental results demonstrate that the user-friendly remote control method also showcases its advantages over traditional video streaming-based remote operations, providing operators with a more comprehensive and immersive experience and a higher level of situational awareness.

eess.SY↗

arXiv2024

Thinking Before Speaking: A Role-playing Model with Mindset

Role-playing is an easy task for Large Language Models (LLMs), as they are skilled at simulating human behaviors. Many current studies have enabled LLMs to generate responses in the tone of a specific role by fine-tuning the models or using specialized prompts. However, it is typically easy to recognize when a role is being played by LLMs. These models tend to perform poorly when confronted with knowledge that the assumed role does not possess, or a question that requires the specific experience or logic of the role to answer. To address this problem and make LLMs act more like real roles, we propose a Thinking Before Speaking (TBS) model in this paper. Unlike other studies, we first extend the data based on the character's real-life scenarios and the historical dialogue, supplementing each pair of dialogue with the character's mindset. Then we add few data points that include elements beyond the role's knowledge, and fine-tune the LLMs. This approach can help LLMs adopt the role's thought process and logic, avoiding responses that fall outside the role's knowledge base. We have also prepared a dataset and evaluation metrics to test these capabilities. Experimental results show that our TBS model can better emulate a role in terms of tone, knowledge, and mindset.

cs.CL↗

arXiv2023

PsyAttention: Psychological Attention Model for Personality Detection

Work on personality detection has tended to incorporate psychological features from different personality models, such as BigFive and MBTI. There are more than 900 psychological features, each of which is helpful for personality detection. However, when used in combination, the application of different calculation standards among these features may result in interference between features calculated using distinct systems, thereby introducing noise and reducing performance. This paper adapts different psychological models in the proposed PsyAttention for personality detection, which can effectively encode psychological features, reducing their number by 85%. In experiments on the BigFive and MBTI models, PysAttention achieved average accuracy of 65.66% and 86.30%, respectively, outperforming state-of-the-art methods, indicating that it is effective at encoding psychological features.

cs.CL↗

arXiv2023

Enhancing Unsupervised Anomaly Detection with Score-Guided Network

Anomaly detection plays a crucial role in various real-world applications, including healthcare and finance systems. Owing to the limited number of anomaly labels in these complex systems, unsupervised anomaly detection methods have attracted great attention in recent years. Two major challenges faced by the existing unsupervised methods are: (i) distinguishing between normal and abnormal data in the transition field, where normal and abnormal data are highly mixed together; (ii) defining an effective metric to maximize the gap between normal and abnormal data in a hypothesis space, which is built by a representation learner. To that end, this work proposes a novel scoring network with a score-guided regularization to learn and enlarge the anomaly score disparities between normal and abnormal data. With such score-guided strategy, the representation learner can gradually learn more informative representation during the model training stage, especially for the samples in the transition field. We next propose a score-guided autoencoder (SG-AE), incorporating the scoring network into an autoencoder framework for anomaly detection, as well as other three state-of-the-art models, to further demonstrate the effectiveness and transferability of the design. Extensive experiments on both synthetic and real-world datasets demonstrate the state-of-the-art performance of these score-guided models (SGMs).

cs.LG↗

arXiv2023

NBMOD: Find It and Grasp It in Noisy Background

Grasping objects is a fundamental yet important capability of robots, and many tasks such as sorting and picking rely on this skill. The prerequisite for stable grasping is the ability to correctly identify suitable grasping positions. However, finding appropriate grasping points is challenging due to the diverse shapes, varying density distributions, and significant differences between the barycenter of various objects. In the past few years, researchers have proposed many methods to address the above-mentioned issues and achieved very good results on publicly available datasets such as the Cornell dataset and the Jacquard dataset. The problem is that the backgrounds of Cornell and Jacquard datasets are relatively simple - typically just a whiteboard, while in real-world operational environments, the background could be complex and noisy. Moreover, in real-world scenarios, robots usually only need to grasp fixed types of objects. To address the aforementioned issues, we proposed a large-scale grasp detection dataset called NBMOD: Noisy Background Multi-Object Dataset for grasp detection, which consists of 31,500 RGB-D images of 20 different types of fruits. Accurate prediction of angles has always been a challenging problem in the detection task of oriented bounding boxes. This paper presents a Rotation Anchor Mechanism (RAM) to address this issue. Considering the high real-time requirement of robotic systems, we propose a series of lightweight architectures called RA-GraspNet (GraspNet with Rotation Anchor): RARA (network with Rotation Anchor and Region Attention), RAST (network with Rotation Anchor and Semi Transformer), and RAGT (network with Rotation Anchor and Global Transformer) to tackle this problem. Among them, the RAGT-3/3 model achieves an accuracy of 99% on the NBMOD dataset. The NBMOD and our code are available at https://github.com/kmittle/Grasp-Detection-NBMOD.

cs.CV↗

arXiv2023

Enhance-NeRF: Multiple Performance Evaluation for Neural Radiance Fields

The quality of three-dimensional reconstruction is a key factor affecting the effectiveness of its application in areas such as virtual reality (VR) and augmented reality (AR) technologies. Neural Radiance Fields (NeRF) can generate realistic images from any viewpoint. It simultaneously reconstructs the shape, lighting, and materials of objects, and without surface defects, which breaks down the barrier between virtuality and reality. The potential spatial correspondences displayed by NeRF between reconstructed scenes and real-world scenes offer a wide range of practical applications possibilities. Despite significant progress in 3D reconstruction since NeRF were introduced, there remains considerable room for exploration and experimentation. NeRF-based models are susceptible to interference issues caused by colored "fog" noise. Additionally, they frequently encounter instabilities and failures while attempting to reconstruct unbounded scenes. Moreover, the model takes a significant amount of time to converge, making it even more challenging to use in such scenarios. Our approach, coined Enhance-NeRF, which adopts joint color to balance low and high reflectivity objects display, utilizes a decoding architecture with prior knowledge to improve recognition, and employs multi-layer performance evaluation mechanisms to enhance learning capacity. It achieves reconstruction of outdoor scenes within one hour under single-card condition. Based on experimental results, Enhance-NeRF partially enhances fitness capability and provides some support to outdoor scene reconstruction. The Enhance-NeRF method can be used as a plug-and-play component, making it easy to integrate with other NeRF-based models. The code is available at: https://github.com/TANQIanQ/Enhance-NeRF

cs.CV↗

arXiv2020

A Forecasting System of Computational Time of DFT/TDDFT Calculations under the Multiverse ansatz via Machine Learning and Cheminformatics

A top-level designed forecasting system for predicting computational times of density-functional theory (DFT)/time-dependent density-functional theory (TDDFT) calculations is presented. The computational time is assumed as the intrinsic property for the molecule. Basing on this assumption, the forecasting system is established using the "reinforced concrete", which combines the cheminformatics, several machine-learning (ML) models, and the framework of many-world interpretation (MWI) in multiverse ansatz. Herein, the cheminformatics is used to recognize the topological structure of molecules, the ML/AI models are used to build the relationships between topology and computational cost, and the MWI framework is used to hold various combinations of DFT functionals and basis sets in DFT/TDDFT calculations. Calculated results of molecules from DrugBank dataset show that 1) it can give quantitative predictions of computational costs, typical mean relative errors can be less than 0.2 for DFT/TDDFT calculations with derivations of 25% using the exactly pre-trained ML models, 2) it can also be employed to various combinations of DFT functional and basis set cases without exactly pre-trained ML models, while only slightly enlarge predicting errors.

physics.comp-ph↗

arXiv2020

Restrained Generative Adversarial Network against Overfitting in Numeric Data Augmentation

In recent studies, Generative Adversarial Network (GAN) is one of the popular schemes to augment the image dataset. However, in our study we find the generator G in the GAN fails to generate numerical data in lower-dimensional spaces, and we address overfitting in the generation. By analyzing the Directed Graphical Model (DGM), we propose a theoretical restraint, independence on the loss function, to suppress the overfitting. Practically, as the Statically Restrained GAN (SRGAN) and Dynamically Restrained GAN (DRGAN), two frameworks are proposed to employ the theoretical restraint to the network structure. In the static structure, we predefined a pair of particular network topologies of G and D as the restraint, and quantify such restraint by the interpretable metric Similarity of the Restraint (SR). While for DRGAN we design an adjustable dropout module for the restraint function. In the widely carried out 20 group experiments, on four public numerical class imbalance datasets and five classifiers, the static and dynamic methods together produce the best augmentation results of 19 from 20; and both two methods simultaneously generate 14 of 20 groups of the top-2 best, proving the effectiveness and feasibility of the theoretical restraints.

cs.LG↗