pwc-archive/papers-with-abstracts huggingface dataset:
PoseX: AI Defeats Physics Approaches on Protein-Ligand Cross Docking
Authors: Yize Jiang, Xinze Li, Yuanyuan Zhang, Jin Han, Youjun Xu, Ayush Pandit, Zaixi Zhang, Mengdi Wang, Mengyang Wang, Chong Liu, Guang Yang, Yejin Choi, Wu-Jun Li, Tianfan Fu, Fang Wu, Junhong Liu
Date: 2025-05-03 00:00:00
Tasks: Blind Docking, Molecular Docking

Existing protein-ligand docking studies typically focus on the self-docking scenario, which is less practical in real applications. Moreover, some studies involve heavy frameworks requiring extensive training, posing challenges for convenient and efficient assessment of docking methods. To fill these gaps, we design PoseX, an open-source benchmark to evaluate both self-docking and cross-docking, enabling a practical and comprehensive assessment of algorithmic advances. Specifically, we curated a novel dataset comprising 718 entries for self-docking and 1,312 entries for cross-docking; second, we incorporated 23 docking methods in three methodological categories, including physics-based methods (e.g., Schr\"odinger Glide), AI docking methods (e.g., DiffDock) and AI co-folding methods (e.g., AlphaFold3); third, we developed a relaxation method for post-processing to minimize conformational energy and refine binding poses; fourth, we built a leaderboard to rank submitted models in real-time. We derived some key insights and conclusions from extensive experiments: (1) AI approaches have consistently outperformed physics-based methods in overall docking success rate. (2) Most intra- and intermolecular clashes of AI approaches can be greatly alleviated with relaxation, which means combining AI modeling with physics-based post-processing could achieve excellent performance. (3) AI co-folding methods exhibit ligand chirality issues, except for Boltz-1x, which introduced physics-inspired potentials to fix hallucinations, suggesting modeling on stereochemistry improves the structural plausibility markedly. (4) Specifying binding pockets significantly promotes docking performance, indicating that pocket information can be leveraged adequately, particularly for AI co-folding methods, in future modeling efforts. The code, dataset, and leaderboard are released at https://github.com/CataAI/PoseX.
Adaptively Point-weighting Curriculum Learning
Authors: Wensheng Li, Hao Wang, Ruifeng Zhou, Hanting Guan, Chao Zhang, DaCheng Tao
Date: 2025-05-03 00:00:00

Curriculum learning (CL) is referred to as a training strategy that makes easy samples learned first and then fits hard samples. It imitates the process of humans learning knowledge, and has become a potential manner of effectively training deep networks. In this study, we develop the adaptively point-weighting (APW) curriculum learning algorithm, which adaptively assigns the weight to every training sample not only based on its training error but also considering the current training state of the network. Specifically, in the early training phase, it increases the weights of easy samples to make the network rapidly capture the overall characteristics of the dataset; and in the later training phase, the weights of hard points rise to improve the fitting performance on the discrete local regions. Moreover, we also present the theoretical analysis on the properties of APW including training effectiveness, training feasibility, training stability, and generalization performance. The numerical experiments support the superiority of APW and demonstrate the validity of our theoretical findings.
Focal-SAM: Focal Sharpness-Aware Minimization for Long-Tailed Classification
Authors: Sicong Li, Qianqian Xu, Zhiyong Yang, Zitai Wang, Linchao Zhang, Xiaochun Cao, Qingming Huang
Date: 2025-05-03 00:00:00
Tasks: Computational Efficiency

Real-world datasets often follow a long-tailed distribution, making generalization to tail classes difficult. Recent methods resorted to long-tail variants of Sharpness-Aware Minimization (SAM), such as ImbSAM and CC-SAM, to improve generalization by flattening the loss landscape. However, these attempts face a trade-off between computational efficiency and control over the loss landscape. On the one hand, ImbSAM is efficient but offers only coarse control as it excludes head classes from the SAM process. On the other hand, CC-SAM provides fine-grained control through class-dependent perturbations but at the cost of efficiency due to multiple backpropagations. Seeing this dilemma, we introduce Focal-SAM, which assigns different penalties to class-wise sharpness, achieving fine-grained control without extra backpropagations, thus maintaining efficiency. Furthermore, we theoretically analyze Focal-SAM's generalization ability and derive a sharper generalization bound. Extensive experiments on both traditional and foundation models validate the effectiveness of Focal-SAM.
A Comprehensive Survey of Knowledge-Based Vision Question Answering Systems: The Lifecycle of Knowledge in Visual Reasoning Task
Authors: Jiaqi Deng, Zonghan Wu, Huan Huo, Guandong Xu
Date: 2025-04-24 00:00:00
Tasks: Question Answering, Retrieval, Survey, Visual Question Answering (VQA), Visual Reasoning

Knowledge-based Vision Question Answering (KB-VQA) extends general Vision Question Answering (VQA) by not only requiring the understanding of visual and textual inputs but also extensive range of knowledge, enabling significant advancements across various real-world applications. KB-VQA introduces unique challenges, including the alignment of heterogeneous information from diverse modalities and sources, the retrieval of relevant knowledge from noisy or large-scale repositories, and the execution of complex reasoning to infer answers from the combined context. With the advancement of Large Language Models (LLMs), KB-VQA systems have also undergone a notable transformation, where LLMs serve as powerful knowledge repositories, retrieval-augmented generators and strong reasoners. Despite substantial progress, no comprehensive survey currently exists that systematically organizes and reviews the existing KB-VQA methods. This survey aims to fill this gap by establishing a structured taxonomy of KB-VQA approaches, and categorizing the systems into main stages: knowledge representation, knowledge retrieval, and knowledge reasoning. By exploring various knowledge integration techniques and identifying persistent challenges, this work also outlines promising future research directions, providing a foundation for advancing KB-VQA models and their applications.
Identifying Doppelganger Active Galactic Nuclei across redshifts from spectroscopic surveys
Authors: Shreya Sareen, Swayamtrupta Panda
Date: 2025-05-03 00:00:00

Active Galactic Nuclei (AGNs) are among the most luminous objects in the universe, making them valuable probes for studying galaxy evolution. However, understanding how AGN properties evolve over cosmic time remains a fundamental challenge. This study investigates whether AGNs at low redshift (nearby) can serve as proxies for their high-redshift (distant) counterparts by identifying spectral 'doppelg\"angers', AGNs with remarkably similar emission line properties despite being separated by vast cosmic distances. We analyze key spectral features of bona fide AGNs using the Sloan Digital Sky Survey's Data Release 16, including continuum and emission lines: Nitrogen (N V), Carbon (C IV), Magnesium (Mg II), Hydrogen-beta (H$\beta$), and Iron (Fe II - optical and UV) emission lines. We incorporated properties such as equivalent width, velocity dispersion in the form of full width at half maximum (FWHM), and continuum luminosities (135nm, 300nm, and 510nm) closest to these prominent lines. Our initial findings suggest the existence of multiple AGNs with highly similar spectra, hinting at the possibility that local AGNs may indeed share intrinsic properties with high-redshift ones. We showcase here one of the better candidate pairs of AGNs resulting from our analyses.
M-MRE: Extending the Mutual Reinforcement Effect to Multimodal Information Extraction
Authors: Chengguang Gan, Zhixi Cai, Yanbin Wei, Yunhao Liang, Shiwen Ni, Tatsunori Mori
Date: 2025-04-24 00:00:00

Mutual Reinforcement Effect (MRE) is an emerging subfield at the intersection of information extraction and model interpretability. MRE aims to leverage the mutual understanding between tasks of different granularities, enhancing the performance of both coarse-grained and fine-grained tasks through joint modeling. While MRE has been explored and validated in the textual domain, its applicability to visual and multimodal domains remains unexplored. In this work, we extend MRE to the multimodal information extraction domain for the first time. Specifically, we introduce a new task: Multimodal Mutual Reinforcement Effect (M-MRE), and construct a corresponding dataset to support this task. To address the challenges posed by M-MRE, we further propose a Prompt Format Adapter (PFA) that is fully compatible with various Large Vision-Language Models (LVLMs). Experimental results demonstrate that MRE can also be observed in the M-MRE task, a multimodal text-image understanding scenario. This provides strong evidence that MRE facilitates mutual gains across three interrelated tasks, confirming its generalizability beyond the textual domain.
Fast Likelihood-Free Parameter Estimation for Lévy Processes
Authors: Nicolas Coloma, William Kleiber
Date: 2025-05-03 00:00:00
Tasks: parameter estimation, Uncertainty Quantification

L\'evy processes are widely used in financial modeling due to their ability to capture discontinuities and heavy tails, which are common in high-frequency asset return data. However, parameter estimation remains a challenge when associated likelihoods are unavailable or costly to compute. We propose a fast and accurate method for L\'evy parameter estimation using the neural Bayes estimation (NBE) framework -- a simulation-based, likelihood-free approach that leverages permutation-invariant neural networks to approximate Bayes estimators. Through extensive simulations across several L\'evy models, we show that NBE outperforms traditional methods in both accuracy and runtime, while also enabling rapid bootstrap-based uncertainty quantification. We illustrate our approach on a challenging high-frequency cryptocurrency return dataset, where the method captures evolving parameter dynamics and delivers reliable and interpretable inference at a fraction of the computational cost of traditional methods. NBE provides a scalable and practical solution for inference in complex financial models, enabling parameter estimation and uncertainty quantification over an entire year of data in just seconds. We additionally investigate nearly a decade of high-frequency Bitcoin returns, requiring less than one minute to estimate parameters under the proposed approach.
Morello: Compiling Fast Neural Networks with Dynamic Programming and Spatial Compression
Authors: Samuel J. Kaufman, René Just, Rastislav Bodik
Date: 2025-05-03 00:00:00
Tasks: CPU

High-throughput neural network inference requires coordinating many optimization decisions, including parallel tiling, microkernel selection, and data layout. The product of these decisions forms a search space of programs which is typically intractably large. Existing approaches (e.g., auto-schedulers) often address this problem by sampling this space heuristically. In contrast, we introduce a dynamic-programming-based approach to explore more of the search space by iteratively decomposing large program specifications into smaller specifications reachable from a set of rewrites, then composing a final program from each rewrite that minimizes an affine cost model. To reduce memory requirements, we employ a novel memoization table representation, which indexes specifications by coordinates in $Z_{\geq 0}$ and compresses identical, adjacent solutions. This approach can visit a much larger set of programs than prior work. To evaluate the approach, we developed Morello, a compiler which lowers specifications roughly equivalent to a few-node XLA computation graph to x86. Notably, we found that an affine cost model is sufficient to surface high-throughput programs. For example, Morello synthesized a collection of matrix multiplication benchmarks targeting a Zen 1 CPU, including a 1x2048x16384, bfloat16-to-float32 vector-matrix multiply, which was integrated into Google's gemma.cpp.
Can Large Language Models Help Multimodal Language Analysis? MMLA: A Comprehensive Benchmark
Authors: Hanlei Zhang, Zhuohang Li, Yeshuang Zhu, Hua Xu, Peiwu Wang, Haige Zhu, Jie zhou, Jinchao Zhang
Date: 2025-04-23 00:00:00

Multimodal language analysis is a rapidly evolving field that leverages multiple modalities to enhance the understanding of high-level semantics underlying human conversational utterances. Despite its significance, little research has investigated the capability of multimodal large language models (MLLMs) to comprehend cognitive-level semantics. In this paper, we introduce MMLA, a comprehensive benchmark specifically designed to address this gap. MMLA comprises over 61K multimodal utterances drawn from both staged and real-world scenarios, covering six core dimensions of multimodal semantics: intent, emotion, dialogue act, sentiment, speaking style, and communication behavior. We evaluate eight mainstream branches of LLMs and MLLMs using three methods: zero-shot inference, supervised fine-tuning, and instruction tuning. Extensive experiments reveal that even fine-tuned models achieve only about 60%~70% accuracy, underscoring the limitations of current MLLMs in understanding complex human language. We believe that MMLA will serve as a solid foundation for exploring the potential of large language models in multimodal language analysis and provide valuable resources to advance this field. The datasets and code are open-sourced at https://github.com/thuiar/MMLA.
Machine Learning Fairness in House Price Prediction: A Case Study of America's Expanding Metropolises
Authors: Abdalwahab Almajed, Maryam Tabar, Peyman Najafirad
Date: 2025-05-02 00:00:00
Tasks: Fairness

As a basic human need, housing plays a key role in enhancing health, well-being, and educational outcome in society, and the housing market is a major factor for promoting quality of life and ensuring social equity. To improve the housing conditions, there has been extensive research on building Machine Learning (ML)-driven house price prediction solutions to accurately forecast the future conditions, and help inform actions and policies in the field. In spite of their success in developing high-accuracy models, there is a gap in our understanding of the extent to which various ML-driven house price prediction approaches show ethnic and/or racial bias, which in turn is essential for the responsible use of ML, and ensuring that the ML-driven solutions do not exacerbate inequity. To fill this gap, this paper develops several ML models from a combination of structural and neighborhood-level attributes, and conducts comprehensive assessments on the fairness of ML models under various definitions of privileged groups. As a result, it finds that the ML-driven house price prediction models show various levels of bias towards protected attributes (i.e., race and ethnicity in this study). Then, it investigates the performance of different bias mitigation solutions, and the experimental results show their various levels of effectiveness on different ML-driven methods. However, in general, the in-processing bias mitigation approach tends to be more effective than the pre-processing one in this problem domain. Our code is available at https://github.com/wahab1412/housing_fairness.
On the effectiveness of Large Language Models in the mechanical design domain
Authors: Daniele Grandi, Fabian Riquelme
Date: 2025-05-02 00:00:00
Tasks: Classification, Sentence, Sentence-Pair Classification, zero-shot-classification, Zero-Shot Learning

In this work, we seek to understand the performance of large language models in the mechanical engineering domain. We leverage the semantic data found in the ABC dataset, specifically the assembly names that designers assigned to the overall assemblies, and the individual semantic part names that were assigned to each part. After pre-processing the data we developed two unsupervised tasks to evaluate how different model architectures perform on domain-specific data: a binary sentence-pair classification task and a zero-shot classification task. We achieved a 0.62 accuracy for the binary sentence-pair classification task with a fine-tuned model that focuses on fighting over-fitting: 1) modifying learning rates, 2) dropout values, 3) Sequence Length, and 4) adding a multi-head attention layer. Our model on the zero-shot classification task outperforms the baselines by a wide margin, and achieves a top-1 classification accuracy of 0.386. The results shed some light on the specific failure modes that arise when learning from language in this domain.
4D Multimodal Co-attention Fusion Network with Latent Contrastive Alignment for Alzheimer's Diagnosis
Authors: Yuxiang Wei, Yanteng Zhang, Xi Xiao, Tianyang Wang, Xiao Wang, Vince D. Calhoun
Date: 2025-04-23 00:00:00
Tasks: Diagnostic

Multimodal neuroimaging provides complementary structural and functional insights into both human brain organization and disease-related dynamics. Recent studies demonstrate enhanced diagnostic sensitivity for Alzheimer's disease (AD) through synergistic integration of neuroimaging data (e.g., sMRI, fMRI) with behavioral cognitive scores tabular data biomarkers. However, the intrinsic heterogeneity across modalities (e.g., 4D spatiotemporal fMRI dynamics vs. 3D anatomical sMRI structure) presents critical challenges for discriminative feature fusion. To bridge this gap, we propose M2M-AlignNet: a geometry-aware multimodal co-attention network with latent alignment for early AD diagnosis using sMRI and fMRI. At the core of our approach is a multi-patch-to-multi-patch (M2M) contrastive loss function that quantifies and reduces representational discrepancies via geometry-weighted patch correspondence, explicitly aligning fMRI components across brain regions with their sMRI structural substrates without one-to-one constraints. Additionally, we propose a latent-as-query co-attention module to autonomously discover fusion patterns, circumventing modality prioritization biases while minimizing feature redundancy. We conduct extensive experiments to confirm the effectiveness of our method and highlight the correspondance between fMRI and sMRI as AD biomarkers.
TraveLLaMA: Facilitating Multi-modal Large Language Models to Understand Urban Scenes and Provide Travel Assistance
Authors: Meng Chu, Yukang Chen, Haokun Gui, Shaozuo Yu, Yi Wang, Jiaya Jia
Date: 2025-04-23 00:00:00
Tasks: Question Answering, Scene Understanding, Visual Question Answering

Tourism and travel planning increasingly rely on digital assistance, yet existing multimodal AI systems often lack specialized knowledge and contextual understanding of urban environments. We present TraveLLaMA, a specialized multimodal language model designed for urban scene understanding and travel assistance. Our work addresses the fundamental challenge of developing practical AI travel assistants through a novel large-scale dataset of 220k question-answer pairs. This comprehensive dataset uniquely combines 130k text QA pairs meticulously curated from authentic travel forums with GPT-enhanced responses, alongside 90k vision-language QA pairs specifically focused on map understanding and scene comprehension. Through extensive fine-tuning experiments on state-of-the-art vision-language models (LLaVA, Qwen-VL, Shikra), we demonstrate significant performance improvements ranging from 6.5\%-9.4\% in both pure text travel understanding and visual question answering tasks. Our model exhibits exceptional capabilities in providing contextual travel recommendations, interpreting map locations, and understanding place-specific imagery while offering practical information such as operating hours and visitor reviews. Comparative evaluations show TraveLLaMA significantly outperforms general-purpose models in travel-specific tasks, establishing a new benchmark for multi-modal travel assistance systems.
WebGen-Bench: Evaluating LLMs on Generating Interactive and Functional Websites from Scratch
Authors: Zimu Lu, Yunqiao Yang, Houxing Ren, Haotian Hou, Han Xiao, Ke Wang, Weikang Shi, Aojun Zhou, Mingjie Zhan, Hongsheng Li
Date: 2025-05-06 00:00:00

LLM-based agents have demonstrated great potential in generating and managing code within complex codebases. In this paper, we introduce WebGen-Bench, a novel benchmark designed to measure an LLM-based agent's ability to create multi-file website codebases from scratch. It contains diverse instructions for website generation, created through the combined efforts of human annotators and GPT-4o. These instructions span three major categories and thirteen minor categories, encompassing nearly all important types of web applications. To assess the quality of the generated websites, we use GPT-4o to generate test cases targeting each functionality described in the instructions, and then manually filter, adjust, and organize them to ensure accuracy, resulting in 647 test cases. Each test case specifies an operation to be performed on the website and the expected result after the operation. To automate testing and improve reproducibility, we employ a powerful web-navigation agent to execute tests on the generated websites and determine whether the observed responses align with the expected results. We evaluate three high-performance code-agent frameworks, Bolt.diy, OpenHands, and Aider, using multiple proprietary and open-source LLMs as engines. The best-performing combination, Bolt.diy powered by DeepSeek-R1, achieves only 27.8\% accuracy on the test cases, highlighting the challenging nature of our benchmark. Additionally, we construct WebGen-Instruct, a training set consisting of 6,667 website-generation instructions. Training Qwen2.5-Coder-32B-Instruct on Bolt.diy trajectories generated from a subset of this training set achieves an accuracy of 38.2\%, surpassing the performance of the best proprietary model.
Against Opacity: Explainable AI and Large Language Models for Effective Digital Advertising
Authors: Qi Yang, Marlo Ongpin, Sergey Nikolenko, Alfred Huang, Aleksandr Farseev
Date: 2025-04-22 00:00:00
Tasks: Marketing

The opaqueness of modern digital advertising, exemplified by platforms such as Meta Ads, raises concerns regarding their autonomous control over audience targeting, pricing structures, and ad relevancy assessments. Locked in their leading positions by network effects, ``Metas and Googles of the world'' attract countless advertisers who rely on intuition, with billions of dollars lost on ineffective social media ads. The platforms' algorithms use huge amounts of data unavailable to advertisers, and the algorithms themselves are opaque as well. This lack of transparency hinders the advertisers' ability to make informed decisions and necessitates efforts to promote transparency, standardize industry metrics, and strengthen regulatory frameworks. In this work, we propose novel ways to assist marketers in optimizing their advertising strategies via machine learning techniques designed to analyze and evaluate content, in particular, predict the click-through rates (CTR) of novel advertising content. Another important problem is that large volumes of data available in the competitive landscape, e.g., competitors' ads, impede the ability of marketers to derive meaningful insights. This leads to a pressing need for a novel approach that would allow us to summarize and comprehend complex data. Inspired by the success of ChatGPT in bridging the gap between large language models (LLMs) and a broader non-technical audience, we propose a novel system that facilitates marketers in data interpretation, called SODA, that merges LLMs with explainable AI, enabling better human-AI collaboration with an emphasis on the domain of digital marketing and advertising. By combining LLMs and explainability features, in particular modern text-image models, we aim to improve the synergy between human marketers and AI systems.