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 Deep Learning


Guiding Evolutionary Molecular Design: Adding Reinforcement Learning for Mutation Selection

arXiv.org Artificial Intelligence

The efficient exploration of chemical space remains a central challenge, as many generative models still produce unstable or non-synthesizable compounds. To address these limitations, we present EvoMol-RL, a significant extension of the EvoMol evolutionary algorithm that integrates reinforcement learning to guide molecular mutations based on local structural context. By leveraging Extended Connectivity Fingerprints (ECFPs), EvoMol-RL learns context-aware mutation policies that prioritize chemically plausible transformations. This approach significantly improves the generation of valid and realistic molecules, reducing the frequency of structural artifacts and enhancing optimization performance. The results demonstrate that EvoMol-RL consistently outperforms its baseline in molecular pre-filtering realism. These results emphasize the effectiveness of combining reinforcement learning with molecular fingerprints to generate chemically relevant molecular structures.


Solar PV Installation Potential Assessment on Building Facades Based on Vision and Language Foundation Models

arXiv.org Artificial Intelligence

Building facades represent a significant untapped resource for solar energy generation in dense urban environments, yet assessing their photovoltaic (PV) potential remains challenging due to complex geometries and semantic com ponents. This study introduces SF-SPA (Semantic Facade Solar-PV Assessment), an automated framework that transforms street-view photographs into quantitative PV deployment assessments. The approach combines com puter vision and artificial intelligence techniques to address three key challenges: perspective distortion correction, semantic understanding of facade elements, and spatial reasoning for PV layout optimization. Our four-stage pipeline processes images through geometric rectification, zero-shot semantic segmentation, Large Language Model (LLM) guided spatial reasoning, and energy simulation. Validation across 80 buildings in four countries demonstrates ro bust performance with mean area estimation errors of 6.2% ± 2.8% compared to expert annotations. The auto mated assessment requires approximately 100 seconds per building, a substantial gain in efficiency over manual methods. Simulated energy yield predictions confirm the method's reliability and applicability for regional poten tial studies, urban energy planning, and building-integrated photovoltaic (BIPV) deployment. Code is available at: https:github.com/CodeAXu/Solar-PV-Installation


MetaLogic: Robustness Evaluation of Text-to-Image Models via Logically Equivalent Prompts

arXiv.org Artificial Intelligence

Recent advances in text-to-image (T2I) models, especially diffusion-based architectures, have significantly improved the visual quality of generated images. However, these models continue to struggle with a critical limitation: maintaining semantic consistency when input prompts undergo minor linguistic variations. Despite being logically equivalent, such prompt pairs often yield misaligned or semantically inconsistent images, exposing a lack of robustness in reasoning and generalisation. To address this, we propose MetaLogic, a novel evaluation framework that detects T2I misalignment without relying on ground truth images. MetaLogic leverages metamorphic testing, generating image pairs from prompts that differ grammatically but are semantically identical. By directly comparing these image pairs, the framework identifies inconsistencies that signal failures in preserving the intended meaning, effectively diagnosing robustness issues in the model's logic understanding. Unlike existing evaluation methods that compare a generated image to a single prompt, MetaLogic evaluates semantic equivalence between paired images, offering a scalable, ground-truth-free approach to identifying alignment failures. It categorises these alignment errors (e.g., entity omission, duplication, positional misalignment) and surfaces counterexamples that can be used for model debugging and refinement. We evaluate MetaLogic across multiple state-of-the-art T2I models and reveal consistent robustness failures across a range of logical constructs. We find that even the SOTA text-to-image models like Flux.dev and DALLE-3 demonstrate a 59 percent and 71 percent misalignment rate, respectively. Our results show that MetaLogic is not only efficient and scalable, but also effective in uncovering fine-grained logical inconsistencies that are overlooked by existing evaluation metrics.


Benchmarking Agentic Systems in Automated Scientific Information Extraction with ChemX

arXiv.org Artificial Intelligence

The emergence of agent-based systems represents a significant advancement in artificial intelligence, with growing applications in automated data extraction. However, chemical information extraction remains a formidable challenge due to the inherent heterogeneity of chemical data. Current agent-based approaches, both general-purpose and domain-specific, exhibit limited performance in this domain. To address this gap, we present ChemX, a comprehensive collection of 10 manually curated and domain-expert-validated datasets focusing on nanomaterials and small molecules. These datasets are designed to rigorously evaluate and enhance automated extraction methodologies in chemistry. To demonstrate their utility, we conduct an extensive benchmarking study comparing existing state-of-the-art agentic systems such as ChatGPT Agent and chemical-specific data extraction agents. Additionally, we introduce our own single-agent approach that enables precise control over document preprocessing prior to extraction. We further evaluate the performance of modern baselines, such as GPT-5 and GPT-5 Thinking, to compare their capabilities with agentic approaches. Our empirical findings reveal persistent challenges in chemical information extraction, particularly in processing domain-specific terminology, complex tabular and schematic representations, and context-dependent ambiguities. The ChemX benchmark serves as a critical resource for advancing automated information extraction in chemistry, challenging the generalization capabilities of existing methods, and providing valuable insights into effective evaluation strategies.


AI in data science education: experiences from the classroom

arXiv.org Artificial Intelligence

This study explores the integration of AI, particularly large language models (LLMs) like ChatGPT, into educational settings, focusing on the implications for teaching and learning. Through interviews with course coordinators from data science courses at Wageningen University, this research identifies both the benefits and challenges associated with AI in the classroom. While AI tools can streamline tasks and enhance learning, concerns arise regarding students' overreliance on these technologies, potentially hindering the development of essential cognitive and problem solving skills. The study highlights the importance of responsible AI usage, ethical considerations, and the need for adapting assessment methods to ensure educational outcomes are met. With careful integration, AI can be a valuable asset in education, provided it is used to complement rather than replace fundamental learning processes.


Semantic Visual Simultaneous Localization and Mapping: A Survey on State of the Art, Challenges, and Future Directions

arXiv.org Artificial Intelligence

Semantic Simultaneous Localization and Mapping (SLAM) is a critical area of research within robotics and computer vision, focusing on the simultaneous localization of robotic systems and associating semantic information to construct the most accurate and complete comprehensive model of the surrounding environment. Since the first foundational work in Semantic SLAM appeared more than two decades ago, this field has received increasing attention across various scientific communities. Despite its significance, the field lacks comprehensive surveys encompassing recent advances and persistent challenges. In response, this study provides a thorough examination of the state-of-the-art of Semantic SLAM techniques, with the aim of illuminating current trends and key obstacles. Beginning with an in-depth exploration of the evolution of visual SLAM, this study outlines its strengths and unique characteristics, while also critically assessing previous survey literature. Subsequently, a unified problem formulation and evaluation of the modular solution framework is proposed, which divides the problem into discrete stages, including visual localization, semantic feature extraction, mapping, data association, and loop closure optimization. Moreover, this study investigates alternative methodologies such as deep learning and the utilization of large language models, alongside a review of relevant research about contemporary SLAM datasets. Concluding with a discussion on potential future research directions, this study serves as a comprehensive resource for researchers seeking to navigate the complex landscape of Semantic SLAM.


Uncertainty-Aware Concept Bottleneck Models with Enhanced Interpretability

arXiv.org Artificial Intelligence

In the context of image classification, Concept Bottleneck Models (CBMs) first embed images into a set of human-understandable concepts, followed by an intrinsically interpretable classifier that predicts labels based on these intermediate representations. While CBMs offer a semantically meaningful and interpretable classification pipeline, they often sacrifice predictive performance compared to end-to-end convolu-tional neural networks. Moreover, the propagation of uncertainty from concept predictions to final label decisions remains underexplored. In this paper, we propose a novel uncertainty-aware and interpretable classifier for the second stage of CBMs. Our method learns a set of binary class-level concept prototypes and uses the distances between predicted concept vectors and each class prototype as both a classification score and a measure of uncertainty. These prototypes also serve as interpretable classification rules, indicating which concepts should be present in an image to justify a specific class prediction. The proposed framework enhances both interpretability and robustness by enabling conformal prediction for uncertain or outlier inputs based on their deviation from the learned binary class-level concept prototypes.


Multi-Objective Task-Aware Predictor for Image-Text Alignment

arXiv.org Artificial Intelligence

Evaluating image-text alignment while reflecting human preferences across multiple aspects is a significant issue for the development of reliable vision-language applications. It becomes especially crucial in real-world scenarios where multiple valid descriptions exist depending on contexts or user needs. However, research progress is hindered by the lack of comprehensive benchmarks and existing evaluation predictors lacking at least one of these key properties: (1) Alignment with human judgments, (2) Long-sequence processing, (3) Inference efficiency, and (4) Applicability to multi-objective scoring. To address these challenges, we propose a plug-and-play architecture to build a robust predictor, MULTI-TAP (Multi-Objective Task-Aware Predictor), capable of both multi and single-objective scoring. MULTI-TAP can produce a single overall score, utilizing a reward head built on top of a large vision-language model (LVLMs). We show that MULTI-TAP is robust in terms of application to different LVLM architectures, achieving significantly higher performance than existing metrics and even on par with the GPT-4o-based predictor, G-VEval, with a smaller size (7-8B). By training a lightweight ridge regression layer on the frozen hidden states of a pre-trained LVLM, MULTI-TAP can produce fine-grained scores for multiple human-interpretable objectives. MULTI-TAP performs better than VisionREWARD, a high-performing multi-objective reward model, in both performance and efficiency on multi-objective benchmarks and our newly released text-image-to-text dataset, EYE4ALL. Our new dataset, consisting of chosen/rejected human preferences (EYE4ALLPref) and human-annotated fine-grained scores across seven dimensions (EYE4ALLMulti), can serve as a foundation for developing more accessible AI systems by capturing the underlying preferences of users, including blind and low-vision (BLV) individuals.


From Scores to Preferences: Redefining MOS Benchmarking for Speech Quality Reward Modeling

arXiv.org Artificial Intelligence

Assessing the perceptual quality of synthetic speech is crucial for guiding the development and refinement of speech generation models. However, it has traditionally relied on human subjective ratings such as the Mean Opinion Score (MOS), which depend on manual annotations and often suffer from inconsistent rating standards and poor reproducibility. To address these limitations, we introduce MOS-RMBench, a unified benchmark that reformulates diverse MOS datasets into a preference-comparison setting, enabling rigorous evaluation across different datasets. Building on MOS-RMBench, we systematically construct and evaluate three paradigms for reward modeling: scalar reward models, semi-scalar reward models, and generative reward models (GRMs). Our experiments reveal three key findings: (1) scalar models achieve the strongest overall performance, consistently exceeding 74% accuracy; (2) most models perform considerably worse on synthetic speech than on human speech; and (3) all models struggle on pairs with very small MOS differences. To improve performance on these challenging pairs, we propose a MOS-aware GRM that incorporates an MOS-difference-based reward function, enabling the model to adaptively scale rewards according to the difficulty of each sample pair. Experimental results show that the MOS-aware GRM significantly improves fine-grained quality discrimination and narrows the gap with scalar models on the most challenging cases. We hope this work will establish both a benchmark and a methodological framework to foster more rigorous and scalable research in automatic speech quality assessment. Assessing the perceptual quality of synthetic speech is crucial for guiding the development and refinement of speech generation models (V alentini-Botinhao & Y amagishi, 2018).


EvolProver: Advancing Automated Theorem Proving by Evolving Formalized Problems via Symmetry and Difficulty

arXiv.org Artificial Intelligence

Large Language Models (LLMs) for formal theorem proving have shown significant promise, yet they often lack generalizability and are fragile to even minor transformations of problem statements. To address this limitation, we introduce a novel data augmentation pipeline designed to enhance model robustness from two perspectives: symmetry and difficulty. From the symmetry perspective, we propose two complementary methods: EvolAST, an Abstract Syntax Tree (AST) based approach that targets syntactic symmetry to generate semantically equivalent problem variants, and EvolDomain, which leverages LLMs to address semantic symmetry by translating theorems across mathematical domains. From the difficulty perspective, we propose EvolDifficulty, which uses carefully designed evolutionary instructions to guide LLMs in generating new theorems with a wider range of difficulty. We then use the evolved data to train EvolProver, a 7B-parameter non-reasoning theorem prover. EvolProver establishes a new state-of-the-art (SOTA) on FormalMATH-Lite with a 53.8% pass@32 rate, surpassing all models of comparable size, including reasoning-based models. It also sets new SOTA records for non-reasoning models on MiniF2F-Test (69.8% pass@32), Ineq-Comp-Seed (52.2% pass@32), and Ineq-Comp-Transformed (34.0% pass@32). Ablation studies further confirm our data augmentation pipeline's effectiveness across multiple benchmarks.