arXiv subjects

Jiawei Gu

Publications and source records attributed to Jiawei Gu.

27 records · Page 2Linked to original sources

arXiv2025

Speculative Reward Model Boosts Decision Making Ability of LLMs Cost-Effectively

Effective decision-making in Large Language Models (LLMs) is essential for handling intricate tasks. However, existing approaches prioritize performance but often overlook the balance between effectiveness and computational cost. To address this, we first introduce the 3E Criteria to systematically assess the cost-effectiveness of search strategies, revealing that existing methods often trade significant efficiency for marginal performance gains. To improve LLM decision-making while maintaining efficiency, we propose the Speculative Reward Model (SRM), a plug-and-play framework that seamlessly integrates with existing search strategies. Specifically, SRM employs an external reward assigner to predict optimal actions, reducing reliance on LLMs' internal self-evaluation. And a speculative verification mechanism is used to prune suboptimal choices and guide the search toward more promising steps. We evaluate SRM on several complex decision-making tasks including mathematical reasoning, planning and numerical reasoning in specialized domains. Experimental results show that SRM reduces costs to 1/10 of the original search framework on average while maintaining effectiveness.

cs.CL↗

arXiv2025

Scaling Reasoning, Losing Control: Evaluating Instruction Following in Large Reasoning Models

Instruction-following is essential for aligning large language models (LLMs) with user intent. While recent reasoning-oriented models exhibit impressive performance on complex mathematical problems, their ability to adhere to natural language instructions remains underexplored. In this work, we introduce MathIF, a dedicated benchmark for evaluating instruction-following in mathematical reasoning tasks. Our empirical analysis reveals a consistent tension between scaling up reasoning capacity and maintaining controllability, as models that reason more effectively often struggle to comply with user directives. We find that models tuned on distilled long chains-of-thought or trained with reasoning-oriented reinforcement learning often degrade in instruction adherence, especially when generation length increases. Furthermore, we show that even simple interventions can partially recover obedience, though at the cost of reasoning performance. These findings highlight a fundamental tension in current LLM training paradigms and motivate the need for more instruction-aware reasoning models. We release the code and data at https://github.com/TingchenFu/MathIF.

cs.CL↗

arXiv2025

SpectralGap: Graph-Level Out-of-Distribution Detection via Laplacian Eigenvalue Gaps

The task of graph-level out-of-distribution (OOD) detection is crucial for deploying graph neural networks in real-world settings. In this paper, we observe a significant difference in the relationship between the largest and second-largest eigenvalues of the Laplacian matrix for in-distribution (ID) and OOD graph samples: \textit{OOD samples often exhibit anomalous spectral gaps (the difference between the largest and second-largest eigenvalues)}. This observation motivates us to propose SpecGap, an effective post-hoc approach for OOD detection on graphs. SpecGap adjusts features by subtracting the component associated with the second-largest eigenvalue, scaled by the spectral gap, from the high-level features (i.e., $\mathbf{X}-\left(λ_n-λ_{n-1}\right) \mathbf{u}_{n-1} \mathbf{v}_{n-1}^T$). SpecGap achieves state-of-the-art performance across multiple benchmark datasets. We present extensive ablation studies and comprehensive theoretical analyses to support our empirical results. As a parameter-free post-hoc method, SpecGap can be easily integrated into existing graph neural network models without requiring any additional training or model modification.

cs.LG↗

arXiv2025

NeuBM: Mitigating Model Bias in Graph Neural Networks through Neutral Input Calibration

Graph Neural Networks (GNNs) have shown remarkable performance across various domains, yet they often struggle with model bias, particularly in the presence of class imbalance. This bias can lead to suboptimal performance and unfair predictions, especially for underrepresented classes. We introduce NeuBM (Neutral Bias Mitigation), a novel approach to mitigate model bias in GNNs through neutral input calibration. NeuBM leverages a dynamically updated neutral graph to estimate and correct the inherent biases of the model. By subtracting the logits obtained from the neutral graph from those of the input graph, NeuBM effectively recalibrates the model's predictions, reducing bias across different classes. Our method integrates seamlessly into existing GNN architectures and training procedures, requiring minimal computational overhead. Extensive experiments on multiple benchmark datasets demonstrate that NeuBM significantly improves the balanced accuracy and recall of minority classes, while maintaining strong overall performance. The effectiveness of NeuBM is particularly pronounced in scenarios with severe class imbalance and limited labeled data, where traditional methods often struggle. We provide theoretical insights into how NeuBM achieves bias mitigation, relating it to the concept of representation balancing. Our analysis reveals that NeuBM not only adjusts the final predictions but also influences the learning of balanced feature representations throughout the network.

cs.LG↗

arXiv2025

GCAL: Adapting Graph Models to Evolving Domain Shifts

This paper addresses the challenge of graph domain adaptation on evolving, multiple out-of-distribution (OOD) graphs. Conventional graph domain adaptation methods are confined to single-step adaptation, making them ineffective in handling continuous domain shifts and prone to catastrophic forgetting. This paper introduces the Graph Continual Adaptive Learning (GCAL) method, designed to enhance model sustainability and adaptability across various graph domains. GCAL employs a bilevel optimization strategy. The "adapt" phase uses an information maximization approach to fine-tune the model with new graph domains while re-adapting past memories to mitigate forgetting. Concurrently, the "generate memory" phase, guided by a theoretical lower bound derived from information bottleneck theory, involves a variational memory graph generation module to condense original graphs into memories. Extensive experimental evaluations demonstrate that GCAL substantially outperforms existing methods in terms of adaptability and knowledge retention.

cs.LG↗

arXiv2025

Can MLLMs Reason in Multimodality? EMMA: An Enhanced MultiModal ReAsoning Benchmark

The ability to organically reason over and with both text and images is a pillar of human intelligence, yet the ability of Multimodal Large Language Models (MLLMs) to perform such multimodal reasoning remains under-explored. Existing benchmarks often emphasize text-dominant reasoning or rely on shallow visual cues, failing to adequately assess integrated visual and textual reasoning. We introduce EMMA (Enhanced MultiModal reAsoning), a benchmark targeting organic multimodal reasoning across mathematics, physics, chemistry, and coding. EMMA tasks demand advanced cross-modal reasoning that cannot be addressed by reasoning independently in each modality, offering an enhanced test suite for MLLMs' reasoning capabilities. Our evaluation of state-of-the-art MLLMs on EMMA reveals significant limitations in handling complex multimodal and multi-step reasoning tasks, even with advanced techniques like Chain-of-Thought prompting and test-time compute scaling underperforming. These findings underscore the need for improved multimodal architectures and training paradigms to close the gap between human and model reasoning in multimodality.

cs.CV↗

arXiv2024

WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking

While deep learning has revolutionized computer-aided drug discovery, the AI community has predominantly focused on model innovation and placed less emphasis on establishing best benchmarking practices. We posit that without a sound model evaluation framework, the AI community's efforts cannot reach their full potential, thereby slowing the progress and transfer of innovation into real-world drug discovery. Thus, in this paper, we seek to establish a new gold standard for small molecule drug discovery benchmarking, WelQrate. Specifically, our contributions are threefold: WelQrate Dataset Collection - we introduce a meticulously curated collection of 9 datasets spanning 5 therapeutic target classes. Our hierarchical curation pipelines, designed by drug discovery experts, go beyond the primary high-throughput screen by leveraging additional confirmatory and counter screens along with rigorous domain-driven preprocessing, such as Pan-Assay Interference Compounds (PAINS) filtering, to ensure the high-quality data in the datasets; WelQrate Evaluation Framework - we propose a standardized model evaluation framework considering high-quality datasets, featurization, 3D conformation generation, evaluation metrics, and data splits, which provides a reliable benchmarking for drug discovery experts conducting real-world virtual screening; Benchmarking - we evaluate model performance through various research questions using the WelQrate dataset collection, exploring the effects of different models, dataset quality, featurization methods, and data splitting strategies on the results. In summary, we recommend adopting our proposed WelQrate as the gold standard in small molecule drug discovery benchmarking. The WelQrate dataset collection, along with the curation codes, and experimental scripts are all publicly available at WelQrate.org.

cs.LG↗

arXiv2024

CMR Scaling Law: Predicting Critical Mixture Ratios for Continual Pre-training of Language Models

Large Language Models (LLMs) excel in diverse tasks but often underperform in specialized fields due to limited domain-specific or proprietary corpus. Continual pre-training (CPT) enhances LLM capabilities by imbuing new domain-specific or proprietary knowledge while replaying general corpus to prevent catastrophic forgetting. The data mixture ratio of general corpus and domain-specific corpus, however, has been chosen heuristically, leading to sub-optimal training efficiency in practice. In this context, we attempt to re-visit the scaling behavior of LLMs under the hood of CPT, and discover a power-law relationship between loss, mixture ratio, and training tokens scale. We formalize the trade-off between general and domain-specific capabilities, leading to a well-defined Critical Mixture Ratio (CMR) of general and domain data. By striking the balance, CMR maintains the model's general ability and achieves the desired domain transfer, ensuring the highest utilization of available resources. Considering the balance between efficiency and effectiveness, CMR can be regarded as the optimal mixture ratio. Through extensive experiments, we ascertain the predictability of CMR, propose CMR scaling law and have substantiated its generalization. These findings offer practical guidelines for optimizing LLM training in specialized domains, ensuring both general and domain-specific performance while efficiently managing training resources.

cs.CL↗

arXiv2024

Defect Category Prediction Based on Multi-Source Domain Adaptation

In recent years, defect prediction techniques based on deep learning have become a prominent research topic in the field of software engineering. These techniques can identify potential defects without executing the code. However, existing approaches mostly concentrate on determining the presence of defects at the method-level code, lacking the ability to precisely classify specific defect categories. Consequently, this undermines the efficiency of developers in locating and rectifying defects. Furthermore, in practical software development, new projects often lack sufficient defect data to train high-accuracy deep learning models. Models trained on historical data from existing projects frequently struggle to achieve satisfactory generalization performance on new projects. Hence, this paper initially reformulates the traditional binary defect prediction task into a multi-label classification problem, employing defect categories described in the Common Weakness Enumeration (CWE) as fine-grained predictive labels. To enhance the model performance in cross-project scenarios, this paper proposes a multi-source domain adaptation framework that integrates adversarial training and attention mechanisms. Specifically, the proposed framework employs adversarial training to mitigate domain (i.e., software projects) discrepancies, and further utilizes domain-invariant features to capture feature correlations between each source domain and the target domain. Simultaneously, the proposed framework employs a weighted maximum mean discrepancy as an attention mechanism to minimize the representation distance between source and target domain features, facilitating model in learning more domain-independent features. The experiments on 8 real-world open-source projects show that the proposed approach achieves significant performance improvements compared to state-of-the-art baselines.

cs.SE↗