pwc-archive/papers-with-abstracts huggingface dataset:
MolGround: A Benchmark for Molecular Grounding
Authors: Jiaxin Wu, Ting Zhang, Rubing Chen, WengYu Zhang, Chen Jason Zhang, XiaoYong Wei, Li Qing
Date: 2025-03-31 00:00:00
Tasks: Descriptive

Current molecular understanding approaches predominantly focus on the descriptive aspect of human perception, providing broad, topic-level insights. However, the referential aspect -- linking molecular concepts to specific structural components -- remains largely unexplored. To address this gap, we propose a molecular grounding benchmark designed to evaluate a model's referential abilities. We align molecular grounding with established conventions in NLP, cheminformatics, and molecular science, showcasing the potential of NLP techniques to advance molecular understanding within the AI for Science movement. Furthermore, we constructed the largest molecular understanding benchmark to date, comprising 79k QA pairs, and developed a multi-agent grounding prototype as proof of concept. This system outperforms existing models, including GPT-4o, and its grounding outputs have been integrated to enhance traditional tasks such as molecular captioning and ATC (Anatomical, Therapeutic, Chemical) classification.
Remarks on the Polyak-Lojasiewicz inequality and the convergence of gradient systems
Authors: Arthur Castello B. de Oliveira, Leilei Cui, Eduardo D. Sontag
Date: 2025-03-31 00:00:00

This work explores generalizations of the Polyak-Lojasiewicz inequality (PLI) and their implications for the convergence behavior of gradient flows in optimization problems. Motivated by the continuous-time linear quadratic regulator (CT-LQR) policy optimization problem -- where only a weaker version of the PLI is characterized in the literature -- this work shows that while weaker conditions are sufficient for global convergence to, and optimality of the set of critical points of the cost function, the "profile" of the gradient flow solution can change significantly depending on which "flavor" of inequality the cost satisfies. After a general theoretical analysis, we focus on fitting the CT-LQR policy optimization problem to the proposed framework, showing that, in fact, it can never satisfy a PLI in its strongest form. We follow up our analysis with a brief discussion on the difference between continuous- and discrete-time LQR policy optimization, and end the paper with some intuition on the extension of this framework to optimization problems with L1 regularization and solved through proximal gradient flows.
GIScience in the Era of Artificial Intelligence: A Research Agenda Towards Autonomous GIS
Authors: Zhenlong Li, Huan Ning, Song Gao, Krzysztof Janowicz, Wenwen Li, Samantha T. Arundel, Chaowei Yang, Budhendra Bhaduri, Shaowen Wang, A-Xing Zhu, Mark Gahegan, Shashi Shekhar, Xinyue Ye, Grant McKenzie, Guido Cervone, Michael E. Hodgson
Date: 2025-03-31 00:00:00

The advent of generative AI exemplified by large language models (LLMs) opens new ways to represent and compute geographic information and transcends the process of geographic knowledge production, driving geographic information systems (GIS) towards autonomous GIS. Leveraging LLMs as the decision core, autonomous GIS can independently generate and execute geoprocessing workflows to perform spatial analysis. In this vision paper, we further elaborate on the concept of autonomous GIS and present a conceptual framework that defines its five autonomous goals, five autonomous levels, five core functions, and three operational scales. We demonstrate how autonomous GIS could perform geospatial data retrieval, spatial analysis, and map making with four proof-of-concept GIS agents. We conclude by identifying critical challenges and future research directions, including fine-tuning and self-growing decision-cores, autonomous modeling, and examining the societal and practical implications of autonomous GIS. By establishing the groundwork for a paradigm shift in GIScience, this paper envisions a future where GIS moves beyond traditional workflows to autonomously reason, derive, innovate, and advance geospatial solutions to pressing global challenges. Meanwhile, as we design and deploy increasingly intelligent geospatial systems, we carry a responsibility to ensure they are developed in socially responsible ways, serve the public good, and support the continued value of human geographic insight in an AI-augmented future.
Intrinsically-Motivated Humans and Agents in Open-World Exploration
Authors: Aly Lidayan, Yuqing Du, Eliza Kosoy, Maria Rufova, Pieter Abbeel, Alison Gopnik
Date: 2025-03-31 00:00:00
Tasks: Diversity

What drives exploration? Understanding intrinsic motivation is a long-standing challenge in both cognitive science and artificial intelligence; numerous objectives have been proposed and used to train agents, yet there remains a gap between human and agent exploration. We directly compare adults, children, and AI agents in a complex open-ended environment, Crafter, and study how common intrinsic objectives: Entropy, Information Gain, and Empowerment, relate to their behavior. We find that only Entropy and Empowerment are consistently positively correlated with human exploration progress, indicating that these objectives may better inform intrinsic reward design for agents. Furthermore, across agents and humans we observe that Entropy initially increases rapidly, then plateaus, while Empowerment increases continuously, suggesting that state diversity may provide more signal in early exploration, while advanced exploration should prioritize control. Finally, we find preliminary evidence that private speech utterances, and particularly goal verbalizations, may aid exploration in children.
Finding Interest Needle in Popularity Haystack: Improving Retrieval by Modeling Item Exposure
Authors: Amit Jaspal, Rahul Agarwal
Date: 2025-03-31 00:00:00
Tasks: Fairness, Recommendation Systems, Retrieval

Recommender systems operate in closed feedback loops, where user interactions reinforce popularity bias, leading to over-recommendation of already popular items while under-exposing niche or novel content. Existing bias mitigation methods, such as Inverse Propensity Scoring (IPS) and Off- Policy Correction (OPC), primarily operate at the ranking stage or during training, lacking explicit real-time control over exposure dynamics. In this work, we introduce an exposure- aware retrieval scoring approach, which explicitly models item exposure probability and adjusts retrieval-stage ranking at inference time. Unlike prior work, this method decouples exposure effects from engagement likelihood, enabling controlled trade-offs between fairness and engagement in large-scale recommendation platforms. We validate our approach through online A/B experiments in a real-world video recommendation system, demonstrating a 25% increase in uniquely retrieved items and a 40% reduction in the dominance of over-popular content, all while maintaining overall user engagement levels. Our results establish a scalable, deployable solution for mitigating popularity bias at the retrieval stage, offering a new paradigm for bias-aware personalization.
Beyond Detection: Designing AI-Resilient Assessments with Automated Feedback Tool to Foster Critical Thinking
Authors: Muhammad Sajjad Akbar
Date: 2025-03-30 00:00:00
Tasks: Fairness, Semantic Similarity, Semantic Textual Similarity, Text Detection

The growing use of generative AI tools like ChatGPT has raised urgent concerns about their impact on student learning, particularly the potential erosion of critical thinking and creativity. As students increasingly turn to these tools to complete assessments, foundational cognitive skills are at risk of being bypassed, challenging the integrity of higher education and the authenticity of student work. Existing AI-generated text detection tools are inadequate; they produce unreliable outputs and are prone to both false positives and false negatives, especially when students apply paraphrasing, translation, or rewording. These systems rely on shallow statistical patterns rather than true contextual or semantic understanding, making them unsuitable as definitive indicators of AI misuse. In response, this research proposes a proactive, AI-resilient solution based on assessment design rather than detection. It introduces a web-based Python tool that integrates Bloom's Taxonomy with advanced natural language processing techniques including GPT-3.5 Turbo, BERT-based semantic similarity, and TF-IDF metrics to evaluate the AI-solvability of assessment tasks. By analyzing surface-level and semantic features, the tool helps educators determine whether a task targets lower-order thinking such as recall and summarization or higher-order skills such as analysis, evaluation, and creation, which are more resistant to AI automation. This framework empowers educators to design cognitively demanding, AI-resistant assessments that promote originality, critical thinking, and fairness. It offers a sustainable, pedagogically sound strategy to foster authentic learning and uphold academic standards in the age of AI.
Graph-Eq: Discovering Mathematical Equations using Graph Generative Models
Authors: Nisal Ranasinghe, Damith Senanayake, Saman Halgamuge
Date: 2025-03-30 00:00:00
Tasks: Bayesian Optimization, Equation Discovery

The ability to discover meaningful, accurate, and concise mathematical equations that describe datasets is valuable across various domains. Equations offer explicit relationships between variables, enabling deeper insights into underlying data patterns. Most existing equation discovery methods rely on genetic programming, which iteratively searches the equation space but is often slow and prone to overfitting. By representing equations as directed acyclic graphs, we leverage the use of graph neural networks to learn the underlying semantics of equations, and generate new, previously unseen equations. Although graph generative models have been shown to be successful in discovering new types of graphs in many fields, there application in discovering equations remains largely unexplored. In this work, we propose Graph-EQ, a deep graph generative model designed for efficient equation discovery. Graph-EQ uses a conditional variational autoencoder (CVAE) to learn a rich latent representation of the equation space by training it on a large corpus of equations in an unsupervised manner. Instead of directly searching the equation space, we employ Bayesian optimization to efficiently explore this learned latent space. We show that the encoder-decoder architecture of Graph-Eq is able to accurately reconstruct input equations. Moreover, we show that the learned latent representation can be sampled and decoded into valid equations, including new and previously unseen equations in the training data. Finally, we assess Graph-Eq's ability to discover equations that best fit a dataset by exploring the latent space using Bayesian optimization. Latent space exploration is done on 20 dataset with known ground-truth equations, and Graph-Eq is shown to successfully discover the grountruth equation in the majority of datasets.
Interpretable Machine Learning in Physics: A Review
Authors: Sebastian Johann Wetzel, Seungwoong Ha, Raban Iten, Miriam Klopotek, Ziming Liu
Date: 2025-03-30 00:00:00
Tasks: Interpretable Machine Learning, scientific discovery

Machine learning is increasingly transforming various scientific fields, enabled by advancements in computational power and access to large data sets from experiments and simulations. As artificial intelligence (AI) continues to grow in capability, these algorithms will enable many scientific discoveries beyond human capabilities. Since the primary goal of science is to understand the world around us, fully leveraging machine learning in scientific discovery requires models that are interpretable -- allowing experts to comprehend the concepts underlying machine-learned predictions. Successful interpretations increase trust in black-box methods, help reduce errors, allow for the improvement of the underlying models, enhance human-AI collaboration, and ultimately enable fully automated scientific discoveries that remain understandable to human scientists. This review examines the role of interpretability in machine learning applied to physics. We categorize different aspects of interpretability, discuss machine learning models in terms of both interpretability and performance, and explore the philosophical implications of interpretability in scientific inquiry. Additionally, we highlight recent advances in interpretable machine learning across many subfields of physics. By bridging boundaries between disciplines -- each with its own unique insights and challenges -- we aim to establish interpretable machine learning as a core research focus in science.
An Organizationally-Oriented Approach to Enhancing Explainability and Control in Multi-Agent Reinforcement Learning
Authors: Julien Soulé, Jean-Paul Jamont, Michel Occello, Louis-Marie Traonouez, Paul Théron
Date: 2025-03-30 00:00:00
Tasks: Multi-agent Reinforcement Learning

Multi-Agent Reinforcement Learning can lead to the development of collaborative agent behaviors that show similarities with organizational concepts. Pushing forward this perspective, we introduce a novel framework that explicitly incorporates organizational roles and goals from the $\mathcal{M}OISE^+$ model into the MARL process, guiding agents to satisfy corresponding organizational constraints. By structuring training with roles and goals, we aim to enhance both the explainability and control of agent behaviors at the organizational level, whereas much of the literature primarily focuses on individual agents. Additionally, our framework includes a post-training analysis method to infer implicit roles and goals, offering insights into emergent agent behaviors. This framework has been applied across various MARL environments and algorithms, demonstrating coherence between predefined organizational specifications and those inferred from trained agents.
Partial Transportability for Domain Generalization
Authors: Kasra Jalaldoust, Alexis Bellot, Elias Bareinboim
Date: 2025-03-30 00:00:00
Tasks: Domain Generalization

A fundamental task in AI is providing performance guarantees for predictions made in unseen domains. In practice, there can be substantial uncertainty about the distribution of new data, and corresponding variability in the performance of existing predictors. Building on the theory of partial identification and transportability, this paper introduces new results for bounding the value of a functional of the target distribution, such as the generalization error of a classifier, given data from source domains and assumptions about the data generating mechanisms, encoded in causal diagrams. Our contribution is to provide the first general estimation technique for transportability problems, adapting existing parameterization schemes such Neural Causal Models to encode the structural constraints necessary for cross-population inference. We demonstrate the expressiveness and consistency of this procedure and further propose a gradient-based optimization scheme for making scalable inferences in practice. Our results are corroborated with experiments.
GenVP: Generating Visual Puzzles with Contrastive Hierarchical VAEs
Authors: Kalliopi Basioti, Pritish Sahu, Qingze Tony Liu, Zihao Xu, Hao Wang, Vladimir Pavlovic
Date: 2025-03-30 00:00:00
Tasks: Visual Reasoning

Raven's Progressive Matrices (RPMs) is an established benchmark to examine the ability to perform high-level abstract visual reasoning (AVR). Despite the current success of algorithms that solve this task, humans can generalize beyond a given puzzle and create new puzzles given a set of rules, whereas machines remain locked in solving a fixed puzzle from a curated choice list. We propose Generative Visual Puzzles (GenVP), a framework to model the entire RPM generation process, a substantially more challenging task. Our model's capability spans from generating multiple solutions for one specific problem prompt to creating complete new puzzles out of the desired set of rules. Experiments on five different datasets indicate that GenVP achieves state-of-the-art (SOTA) performance both in puzzle-solving accuracy and out-of-distribution (OOD) generalization in 22 OOD scenarios. Compared to SOTA generative approaches, which struggle to solve RPMs when the feasible solution space increases, GenVP efficiently generalizes to these challenging setups. Moreover, our model demonstrates the ability to produce a wide range of complete RPMs given a set of abstract rules by effectively capturing the relationships between abstract rules and visual object properties.
DASH: Detection and Assessment of Systematic Hallucinations of VLMs
Authors: Maximilian Augustin, Yannic Neuhaus, Matthias Hein
Date: 2025-03-30 00:00:00
Tasks: Object

Vision-language models (VLMs) are prone to object hallucinations, where they erroneously indicate the presenceof certain objects in an image. Existing benchmarks quantify hallucinations using relatively small, labeled datasets. However, this approach is i) insufficient to assess hallucinations that arise in open-world settings, where VLMs are widely used, and ii) inadequate for detecting systematic errors in VLMs. We propose DASH (Detection and Assessment of Systematic Hallucinations), an automatic, large-scale pipeline designed to identify systematic hallucinations of VLMs on real-world images in an open-world setting. A key component is DASH-OPT for image-based retrieval, where we optimize over the ''natural image manifold'' to generate images that mislead the VLM. The output of DASH consists of clusters of real and semantically similar images for which the VLM hallucinates an object. We apply DASH to PaliGemma and two LLaVA-NeXT models across 380 object classes and, in total, find more than 19k clusters with 950k images. We study the transfer of the identified systematic hallucinations to other VLMs and show that fine-tuning PaliGemma with the model-specific images obtained with DASH mitigates object hallucinations. Code and data are available at https://YanNeu.github.io/DASH.
Addressing Model Overcomplexity in Drug-Drug Interaction Prediction With Molecular Fingerprints
Authors: Manel Gil-Sorribes, Alexis Molina
Date: 2025-03-30 00:00:00

Accurately predicting drug-drug interactions (DDIs) is crucial for pharmaceutical research and clinical safety. Recent deep learning models often suffer from high computational costs and limited generalization across datasets. In this study, we investigate a simpler yet effective approach using molecular representations such as Morgan fingerprints (MFPS), graph-based embeddings from graph convolutional networks (GCNs), and transformer-derived embeddings from MoLFormer integrated into a straightforward neural network. We benchmark our implementation on DrugBank DDI splits and a drug-drug affinity (DDA) dataset from the Food and Drug Administration. MFPS along with MoLFormer and GCN representations achieve competitive performance across tasks, even in the more challenging leak-proof split, highlighting the sufficiency of simple molecular representations. Moreover, we are able to identify key molecular motifs and structural patterns relevant to drug interactions via gradient-based analyses using the representations under study. Despite these results, dataset limitations such as insufficient chemical diversity, limited dataset size, and inconsistent labeling impact robust evaluation and challenge the need for more complex approaches. Our work provides a meaningful baseline and emphasizes the need for better dataset curation and progressive complexity scaling.
A Survey on Unlearnable Data
Authors: Jiahao Li, Yiqiang Chen, Yunbing Xing, Yang Gu, Xiangyuan Lan
Date: 2025-03-30 00:00:00
Tasks: Machine Unlearning, Survey

Unlearnable data (ULD) has emerged as an innovative defense technique to prevent machine learning models from learning meaningful patterns from specific data, thus protecting data privacy and security. By introducing perturbations to the training data, ULD degrades model performance, making it difficult for unauthorized models to extract useful representations. Despite the growing significance of ULD, existing surveys predominantly focus on related fields, such as adversarial attacks and machine unlearning, with little attention given to ULD as an independent area of study. This survey fills that gap by offering a comprehensive review of ULD, examining unlearnable data generation methods, public benchmarks, evaluation metrics, theoretical foundations and practical applications. We compare and contrast different ULD approaches, analyzing their strengths, limitations, and trade-offs related to unlearnability, imperceptibility, efficiency and robustness. Moreover, we discuss key challenges, such as balancing perturbation imperceptibility with model degradation and the computational complexity of ULD generation. Finally, we highlight promising future research directions to advance the effectiveness and applicability of ULD, underscoring its potential to become a crucial tool in the evolving landscape of data protection in machine learning.
BiPVL-Seg: Bidirectional Progressive Vision-Language Fusion with Global-Local Alignment for Medical Image Segmentation
Authors: Rafi Ibn Sultan, Hui Zhu, Chengyin Li, Dongxiao Zhu
Date: 2025-03-30 00:00:00
Tasks: cross-modal alignment, Image Segmentation, Medical Image Segmentation, Segmentation, Semantic Segmentation

Medical image segmentation typically relies solely on visual data, overlooking the rich textual information clinicians use for diagnosis. Vision-language models attempt to bridge this gap, but existing approaches often process visual and textual features independently, resulting in weak cross-modal alignment. Simple fusion techniques fail due to the inherent differences between spatial visual features and sequential text embeddings. Additionally, medical terminology deviates from general language, limiting the effectiveness of off-the-shelf text encoders and further hindering vision-language alignment. We propose BiPVL-Seg, an end-to-end framework that integrates vision-language fusion and embedding alignment through architectural and training innovations, where both components reinforce each other to enhance medical image segmentation. BiPVL-Seg introduces bidirectional progressive fusion in the architecture, which facilitates stage-wise information exchange between vision and text encoders. Additionally, it incorporates global-local contrastive alignment, a training objective that enhances the text encoder's comprehension by aligning text and vision embeddings at both class and concept levels. Extensive experiments on diverse medical imaging benchmarks across CT and MR modalities demonstrate BiPVL-Seg's superior performance when compared with state-of-the-art methods in complex multi-class segmentation. Source code is available in this GitHub repository.