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Large Language Models (LLMs) drive current AI breakthroughs despite very little being known about their internal representations. In this work, we propose to shed the light on LLMs inner mechanisms through the lens of geometry. In…
Large language models (LLMs) exhibit remarkable capabilities across diverse tasks, yet aligning them efficiently and effectively with human expectations remains a critical challenge. This thesis advances LLM alignment by introducing novel…
The application of large language models (LLMs) to chemistry is frequently hampered by a "tokenization bottleneck", where tokenizers tuned on general-domain text tend to fragment chemical representations such as SMILES into semantically…
Large language models (LLMs) exhibit emergent behaviors suggestive of human-like reasoning. While recent work has identified structured conceptual representations within these models, it remains unclear whether they functionally rely on…
Recent research in molecular discovery has primarily been devoted to small, drug-like molecules, leaving many similarly important applications in material design without adequate technology. These applications often rely on more complex…
With the wide adoption of language models for IR -- and specifically RAG systems -- the latency of the underlying LLM becomes a crucial bottleneck, since the long contexts of retrieved passages lead large prompts and therefore, compute…
While language reasoning models excel in many tasks, visual reasoning remains challenging for current large multimodal models (LMMs). As a result, most LMMs default to verbalizing perceptual content into text, a strong limitation for tasks…
Large language models (LLMs) have shown remarkable improvements in reasoning and many existing benchmarks have been addressed by models such as o1 and o3 either fully or partially. However, a majority of these benchmarks emphasize deductive…
Large Language Models (LLMs) have been shown to achieve breakthrough performance on complex logical reasoning tasks. Nevertheless, most existing research focuses on employing formal language to guide LLMs to derive reliable reasoning paths,…
Large language models (LLMs) have been widely employed across various application domains, yet their black-box nature poses significant challenges to understanding how these models process input data internally to make predictions. In this…
The rapid evolution of Large Language Models (LLMs) has markedly expanded their application across diverse domains, transforming how complex problems are approached and solved. Initially conceived to predict subsequent words in texts, these…
Algorithm selection, a critical process of automated machine learning, aims to identify the most suitable algorithm for solving a specific problem prior to execution. Mainstream algorithm selection techniques heavily rely on problem…
In recent times, the standard practice for developing MLLMs is to feed features from vision encoder(s) into the LLM and train with natural language supervision. This approach often causes models to lean towards language comprehension and…
Large Language Models (LLMs) and pre-trained Language Models (LMs) have achieved impressive success on many software engineering tasks (e.g., code completion and code generation). By leveraging huge existing code corpora (e.g., GitHub),…
Recent work exploring the capabilities of pre-trained large language models (LLMs) has demonstrated their ability to act as general pattern machines by completing complex token sequences representing a wide array of tasks, including…
Advances in the general capabilities of large language models (LLMs) have led to their use for information retrieval, and as components in automated decision systems. A faithful representation of probabilistic reasoning in these models may…
In the evolving landscape of transportation systems, integrating Large Language Models (LLMs) offers a promising frontier for advancing intelligent decision-making across various applications. This paper introduces a novel 3-dimensional…
Large language models (LLMs) have achieved remarkable performance on diverse benchmarks, yet existing evaluation practices largely rely on coarse summary metrics that obscure underlying reasoning abilities. In this work, we propose novel…
Large language models (LLMs) were invented for natural language tasks such as translation, but they have proved that they can perform highly complex functions across domains. Additionally, they have been thought to develop new skills…
Interpretable machine learning has exploded as an area of interest over the last decade, sparked by the rise of increasingly large datasets and deep neural networks. Simultaneously, large language models (LLMs) have demonstrated remarkable…