arXiv subjects

Alfonso Amayuelas

Publications and source records attributed to Alfonso Amayuelas.

18 recordsLinked to original sources

arXiv2026

LeMat-Synth: a multi-modal toolbox to curate broad synthesis procedure databases from scientific literature

Wide access to advanced experimental methods in materials science has given rise to an abundance of procedural knowledge, which is scattered across decades of scientific literature and recorded in unstructured formats that are challenging to analyze systematically. In this work, we present LeMat-Synth Parser, a modular, open-source, and multi-modal extraction toolbox that utilizes large language models (LLMs) and vision language models (VLMs) to automatically structure synthesis protocols and performance metrics extracted from both text and figures of publications. Applying LeMat-Synth Parser to 81K open-access publications, we curate LeMat-Synth, an extensive dataset of 58K synthesis procedures and to our knowledge the largest and most diverse structured inorganic materials synthesis dataset to date, covering 35 synthesis methods and 16 material classes based on a domain-specific ontology. We validate extraction quality against annotations by domain experts and a scalable LLM-as-a-judge framework, and benchmark a suite of models to identify optimal configurations and characterize cross-model biases. To demonstrate the extensibility of LeMat-Synth Parser, we apply it to two distinct domains. First, we link synthesis protocols and catalyst identity to thermocatalytic performance across a corpus of ammonia-decomposition publications. Second, we cross-validate text- and figure-reported critical transition temperatures across 1,384 superconductivity papers, then use the validated pipeline to recover the critical transition temperature for every composition in a sample series. We release LeMat-Synth Parser and the LeMat-Synth dataset openly on GitHub and Hugging Face

cs.DL↗

arXiv2026

Heuresis: Search Strategies for Autonomous AI Research Agents Across Quality, Diversity and Novelty

Autonomous AI Research promises to accelerate the scientific progress of machine learning. To realise this goal, current Large Language Model (LLM)-based agents need to go beyond just writing code, to mastering the exploration of simultaneously performant, diverse and novel ideas. To this end, we introduce Heuresis, a framework that abstracts the research pipeline into a set of general and composable primitives, enabling open-ended scientific exploration in machine learning research. We implement six search strategies: a greedy baseline, two archive-based (MAP-Elites, Go-Explore), one evolutionary (Islands), and two divergent (Curiosity, Omni), and evaluate them across three axes (Quality, Diversity, and Novelty) on three domains (LLM Pretraining, On-Policy RL, and Model Unlearning), totalling 3,222 scored runs. We find that completely novel ideas are rare. No idea across our scored runs is rated as "Original", and only a few achieve only "Minor Similarity" to prior work. Moreover, novel ideas never approach the highest-performing known-recipe scores. Across all six strategies and three domains, only one such idea lands in the top-10 by quality. We also observed agents resorting to a variety of reward-hacking techniques during execution (40 confirmed fabrications across 1,628 scored runs), and detecting them was necessary to keep the search faithful to the task. Our results show that while current search and Quality-Diversity strategies enable us to steer where the generated ideas land on the quality, diversity, and novelty axes, they do not expand the quality-novelty frontier. Bridging this gap is the open challenge towards the ultimate goal of perpetual, autonomous scientific progress. Code is available at github.com/a-antoniades/Heuresis.

cs.AI↗

arXiv2026

Learning POMDP World Models from Observations with Language-Model Priors

Whether navigating a building, operating a robot, or playing a game, an agent that acts effectively in an environment must first learn an internal model of how that environment works. Partially-observable Markov decision processes (POMDPs) provide a flexible modeling class for such internal world models, but learning them from observation-action trajectories alone is challenging and typically requires extensive environment interaction. We ask whether language-model priors can reduce costly interaction by leveraging prior knowledge, and introduce \emph{Pinductor} (POMDP-inductor): an LLM proposes candidate POMDP models from a few observation-action trajectories and iteratively refines them to optimize a belief-based likelihood score. Despite using strictly less information, \emph{Pinductor} matches the performance and sample efficiency of LLM-based POMDP learning methods that assume privileged access to the hidden state, while significantly surpassing the sample efficiency of tabular POMDP baselines. Further results show that performance scales with LLM capability and degrades gracefully as semantic information about the environment is withheld. Together, these results position language-model priors as a practical tool for sample-efficient world-model learning under partial observability, and a step toward generalist agents in real-world environments. Code is available at https://github.com/atomresearch/pinductor.

cs.LG↗

arXiv2026

Planning to Explore: Curiosity-Driven Planning for LLM Test Generation

The use of LLMs for code generation has naturally extended to code testing and evaluation. As codebases grow in size and complexity, so does the need for automated test generation. Current approaches for LLM-based test generation rely on strategies that maximize immediate coverage gain, a greedy approach that plateaus on code where reaching deep branches requires setup steps that individually yield zero new coverage. Drawing on principles of Bayesian exploration, we treat the program's branch structure as an unknown environment, and an evolving coverage map as a proxy probabilistic posterior representing what the LLM has discovered so far. Our method, CovQValue, feeds the coverage map back to the LLM, generates diverse candidate plans in parallel, and selects the most informative plan by LLM-estimated Q-values, seeking actions that balance immediate branch discovery with future reachability. Our method outperforms greedy selection on TestGenEval Lite, achieving 51-77% higher branch coverage across three popular LLMs and winning on 77-84% of targets. In addition, we build a benchmark for iterative test generation, RepoExploreBench, where they achieve 40-74%. These results show the potential of curiosity-driven planning methods for LLM-based exploration, enabling more effective discovery of program behavior through sequential interaction

cs.SE↗

arXiv2025

Grounding LLM Reasoning with Knowledge Graphs

Large Language Models (LLMs) excel at generating natural language answers, yet their outputs often remain unverifiable and difficult to trace. Knowledge Graphs (KGs) offer a complementary strength by representing entities and their relationships in structured form, providing a foundation for more reliable reasoning. We propose a novel framework that integrates LLM reasoning with KGs by linking each step of the reasoning process to graph-structured data. This grounding turns intermediate ``thoughts'' into interpretable traces that remain consistent with external knowledge. Our approach incorporates multiple reasoning strategies, Chain-of-Thought (CoT), Tree-of-Thought (ToT), and Graph-of-Thought (GoT), and is evaluated on GRBench, a benchmark for domain-specific graph reasoning. Our experiments show state-of-the-art (SOTA) performance, with at least 26.5\% improvement over CoT baselines. Beyond accuracy, we analyze how step depth, branching structure, and model size influence reasoning quality, offering insights into the conditions that support effective reasoning. Together, these contributions highlight how grounding LLMs in structured knowledge enables both higher accuracy and greater interpretability in complex reasoning tasks.

cs.CL↗

arXiv2025

Agents of Change: Self-Evolving LLM Agents for Strategic Planning

We address the long-horizon gap in large language model (LLM) agents by enabling them to sustain coherent strategies in adversarial, stochastic environments. Settlers of Catan provides a challenging benchmark: success depends on balancing short- and long-term goals amid randomness, trading, expansion, and blocking. Prompt-centric LLM agents (e.g., ReAct, Reflexion) must re-interpret large, evolving game states each turn, quickly saturating context windows and losing strategic consistency. We propose HexMachina, a continual learning multi-agent system that separates environment discovery (inducing an adapter layer without documentation) from strategy improvement (evolving a compiled player through code refinement and simulation). This design preserves executable artifacts, allowing the LLM to focus on high-level strategy rather than per-turn reasoning. In controlled Catanatron experiments, HexMachina learns from scratch and evolves players that outperform the strongest human-crafted baseline (AlphaBeta), achieving a 54% win rate and surpassing prompt-driven and no-discovery baselines. Ablations confirm that isolating pure strategy learning improves performance. Overall, artifact-centric continual learning transforms LLMs from brittle stepwise deciders into stable strategy designers, advancing long-horizon autonomy.

cs.AI↗

arXiv2025

Kaleidoscope: In-language Exams for Massively Multilingual Vision Evaluation

The evaluation of vision-language models (VLMs) has mainly relied on English-language benchmarks, leaving significant gaps in both multilingual and multicultural coverage. While multilingual benchmarks have expanded, both in size and languages, many rely on translations of English datasets, failing to capture cultural nuances. In this work, we propose Kaleidoscope, as the most comprehensive exam benchmark to date for the multilingual evaluation of vision-language models. Kaleidoscope is a large-scale, in-language multimodal benchmark designed to evaluate VLMs across diverse languages and visual inputs. Kaleidoscope covers 18 languages and 14 different subjects, amounting to a total of 20,911 multiple-choice questions. Built through an open science collaboration with a diverse group of researchers worldwide, Kaleidoscope ensures linguistic and cultural authenticity. We evaluate top-performing multilingual vision-language models and find that they perform poorly on low-resource languages and in complex multimodal scenarios. Our results highlight the need for progress on culturally inclusive multimodal evaluation frameworks.

cs.CL↗

arXiv2025

Self-Resource Allocation in Multi-Agent LLM Systems

With the development of LLMs as agents, there is a growing interest in connecting multiple agents into multi-agent systems to solve tasks concurrently, focusing on their role in task assignment and coordination. This paper explores how LLMs can effectively allocate computational tasks among multiple agents, considering factors such as cost, efficiency, and performance. In this work, we address key questions, including the effectiveness of LLMs as orchestrators and planners, comparing their effectiveness in task assignment and coordination. Our experiments demonstrate that LLMs can achieve high validity and accuracy in resource allocation tasks. We find that the planner method outperforms the orchestrator method in handling concurrent actions, resulting in improved efficiency and better utilization of agents. Additionally, we show that providing explicit information about worker capabilities enhances the allocation strategies of planners, particularly when dealing with suboptimal workers.

cs.MA↗

arXiv2025

Generalization v.s. Memorization: Tracing Language Models' Capabilities Back to Pretraining Data

The impressive capabilities of large language models (LLMs) have sparked debate over whether these models genuinely generalize to unseen tasks or predominantly rely on memorizing vast amounts of pretraining data. To explore this issue, we introduce an extended concept of memorization, distributional memorization, which measures the correlation between the LLM output probabilities and the pretraining data frequency. To effectively capture task-specific pretraining data frequency, we propose a novel task-gram language model, which is built by counting the co-occurrence of semantically related $n$-gram pairs from task inputs and outputs in the pretraining corpus. Using the Pythia models trained on the Pile dataset, we evaluate four distinct tasks: machine translation, factual question answering, world knowledge understanding, and math reasoning. Our findings reveal varying levels of memorization, with the strongest effect observed in factual question answering. Furthermore, while model performance improves across all tasks as LLM size increases, only factual question answering shows an increase in memorization, whereas machine translation and reasoning tasks exhibit greater generalization, producing more novel outputs. This study demonstrates that memorization plays a larger role in simpler, knowledge-intensive tasks, while generalization is the key for harder, reasoning-based tasks, providing a scalable method for analyzing large pretraining corpora in greater depth.

cs.CL↗

arXiv2025

DebUnc: Improving Large Language Model Agent Communication With Uncertainty Metrics

Multi-agent debates have been introduced to improve the accuracy of Large Language Models (LLMs) by having multiple agents discuss solutions to a problem over several rounds of debate. However, models often generate incorrect yet confident-sounding responses, which can mislead others. This issue arises partly because agents do not consider how confident their peers are. To address this, we propose DebUnc, a debate framework that uses uncertainty metrics to assess agent confidence. Confidence is then conveyed through a modified attention mechanism that adjusts token weights, or through textual prompts. Evaluations across benchmarks show that attention-based methods are particularly effective and that performance continues to improve as uncertainty estimation becomes more reliable. The code is available at https://github.com/lukeyoffe/debunc.

cs.CL↗

arXiv2024

INCLUDE: Evaluating Multilingual Language Understanding with Regional Knowledge

The performance differential of large language models (LLM) between languages hinders their effective deployment in many regions, inhibiting the potential economic and societal value of generative AI tools in many communities. However, the development of functional LLMs in many languages (\ie, multilingual LLMs) is bottlenecked by the lack of high-quality evaluation resources in languages other than English. Moreover, current practices in multilingual benchmark construction often translate English resources, ignoring the regional and cultural knowledge of the environments in which multilingual systems would be used. In this work, we construct an evaluation suite of 197,243 QA pairs from local exam sources to measure the capabilities of multilingual LLMs in a variety of regional contexts. Our novel resource, INCLUDE, is a comprehensive knowledge- and reasoning-centric benchmark across 44 written languages that evaluates multilingual LLMs for performance in the actual language environments where they would be deployed.

cs.CL↗

arXiv2024

Game-theoretic LLM: Agent Workflow for Negotiation Games

This paper investigates the rationality of large language models (LLMs) in strategic decision-making contexts, specifically within the framework of game theory. We evaluate several state-of-the-art LLMs across a spectrum of complete-information and incomplete-information games. Our findings reveal that LLMs frequently deviate from rational strategies, particularly as the complexity of the game increases with larger payoff matrices or deeper sequential trees. To address these limitations, we design multiple game-theoretic workflows that guide the reasoning and decision-making processes of LLMs. These workflows aim to enhance the models' ability to compute Nash Equilibria and make rational choices, even under conditions of uncertainty and incomplete information. Experimental results demonstrate that the adoption of these workflows significantly improves the rationality and robustness of LLMs in game-theoretic tasks. Specifically, with the workflow, LLMs exhibit marked improvements in identifying optimal strategies, achieving near-optimal allocations in negotiation scenarios, and reducing susceptibility to exploitation during negotiations. Furthermore, we explore the meta-strategic considerations of whether it is rational for agents to adopt such workflows, recognizing that the decision to use or forgo the workflow constitutes a game-theoretic issue in itself. Our research contributes to a deeper understanding of LLMs' decision-making capabilities in strategic contexts and provides insights into enhancing their rationality through structured workflows. The findings have implications for the development of more robust and strategically sound AI agents capable of navigating complex interactive environments. Code and data supporting this study are available at \url{https://github.com/Wenyueh/game_theory}.

cs.AI↗

arXiv2024

Investigating the Transferability of Code Repair for Low-Resource Programming Languages

Large language models (LLMs) have shown remarkable performance on code generation tasks. A recent use case is iterative code repair, where an LLM fixes an incorrect program by rationalizing about errors and generating new code. Recent works augment the code repair process by integrating modern techniques such as chain-of-thought reasoning or distillation, but only study their benefits on high-resource languages like Python, and ignore low-resource languages like Perl. To address this gap of knowledge, we investigate the benefits of distilling code repair for both high and low resource languages to determine if the techniques that are effective in a high resource setting are also applicable in a low resource setting. Our evaluation shows that distilling the ability to repair code has language dependent benefits. To explain this behavior, we perform a further analysis and find that contrary to preexisting beliefs, the correlation between reasoning ability and code correction ability is weak. We hypothesize this weak correlation is magnified in low-resource settings where base models lack deep knowledge of a programming language, leading to wavering benefits of code repair.

cs.LG↗

arXiv2024

Knowledge of Knowledge: Exploring Known-Unknowns Uncertainty with Large Language Models

This paper investigates the capabilities of Large Language Models (LLMs) in the context of understanding their knowledge and uncertainty over questions. Specifically, we focus on addressing known-unknown questions, characterized by high uncertainty due to the absence of definitive answers. To facilitate our study, we collect a new dataset with Known-Unknown Questions (KUQ) and establish a categorization framework to clarify the origins of uncertainty in such queries. Subsequently, we examine the performance of open-source LLMs, fine-tuned using this dataset, in distinguishing between known and unknown queries within open-ended question-answering scenarios. The fine-tuned models demonstrated a significant improvement, achieving a considerable increase in F1-score relative to their pre-fine-tuning state. Through a comprehensive analysis, we reveal insights into the models' improved uncertainty articulation and their consequent efficacy in multi-agent debates. These findings help us understand how LLMs can be trained to identify and express uncertainty, improving our knowledge of how they understand and express complex or unclear information.

cs.CL↗

arXiv2024

MultiAgent Collaboration Attack: Investigating Adversarial Attacks in Large Language Model Collaborations via Debate

Large Language Models (LLMs) have shown exceptional results on current benchmarks when working individually. The advancement in their capabilities, along with a reduction in parameter size and inference times, has facilitated the use of these models as agents, enabling interactions among multiple models to execute complex tasks. Such collaborations offer several advantages, including the use of specialized models (e.g. coding), improved confidence through multiple computations, and enhanced divergent thinking, leading to more diverse outputs. Thus, the collaborative use of language models is expected to grow significantly in the coming years. In this work, we evaluate the behavior of a network of models collaborating through debate under the influence of an adversary. We introduce pertinent metrics to assess the adversary's effectiveness, focusing on system accuracy and model agreement. Our findings highlight the importance of a model's persuasive ability in influencing others. Additionally, we explore inference-time methods to generate more compelling arguments and evaluate the potential of prompt-based mitigation as a defensive strategy.

cs.CL↗

arXiv2024

Understanding Reasoning Ability of Language Models From the Perspective of Reasoning Paths Aggregation

Pre-trained language models (LMs) are able to perform complex reasoning without explicit fine-tuning. To understand how pre-training with a next-token prediction objective contributes to the emergence of such reasoning capability, we propose that we can view an LM as deriving new conclusions by aggregating indirect reasoning paths seen at pre-training time. We found this perspective effective in two important cases of reasoning: logic reasoning with knowledge graphs (KGs) and chain-of-thought (CoT) reasoning. More specifically, we formalize the reasoning paths as random walk paths on the knowledge/reasoning graphs. Analyses of learned LM distributions suggest that a weighted sum of relevant random walk path probabilities is a reasonable way to explain how LMs reason. Experiments and analysis on multiple KG and CoT datasets reveal the effect of training on random walk paths and suggest that augmenting unlabeled random walk reasoning paths can improve real-world multi-step reasoning performance. code: https://github.com/WANGXinyiLinda/LM_random_walk

cs.LG↗

arXiv2022

Neural Methods for Logical Reasoning Over Knowledge Graphs

Reasoning is a fundamental problem for computers and deeply studied in Artificial Intelligence. In this paper, we specifically focus on answering multi-hop logical queries on Knowledge Graphs (KGs). This is a complicated task because, in real-world scenarios, the graphs tend to be large and incomplete. Most previous works have been unable to create models that accept full First-Order Logical (FOL) queries, which include negative queries, and have only been able to process a limited set of query structures. Additionally, most methods present logic operators that can only perform the logical operation they are made for. We introduce a set of models that use Neural Networks to create one-point vector embeddings to answer the queries. The versatility of neural networks allows the framework to handle FOL queries with Conjunction ($\wedge$), Disjunction ($\vee$) and Negation ($\neg$) operators. We demonstrate experimentally the performance of our model through extensive experimentation on well-known benchmarking datasets. Besides having more versatile operators, the models achieve a 10\% relative increase over the best performing state of the art and more than 30\% over the original method based on single-point vector embeddings.

cs.AI↗

arXiv2020

The Importance of Modeling Data Missingness in Algorithmic Fairness: A Causal Perspective

Training datasets for machine learning often have some form of missingness. For example, to learn a model for deciding whom to give a loan, the available training data includes individuals who were given a loan in the past, but not those who were not. This missingness, if ignored, nullifies any fairness guarantee of the training procedure when the model is deployed. Using causal graphs, we characterize the missingness mechanisms in different real-world scenarios. We show conditions under which various distributions, used in popular fairness algorithms, can or can not be recovered from the training data. Our theoretical results imply that many of these algorithms can not guarantee fairness in practice. Modeling missingness also helps to identify correct design principles for fair algorithms. For example, in multi-stage settings where decisions are made in multiple screening rounds, we use our framework to derive the minimal distributions required to design a fair algorithm. Our proposed algorithm decentralizes the decision-making process and still achieves similar performance to the optimal algorithm that requires centralization and non-recoverable distributions.

cs.LG↗