Related papers: Unveiling Latent Knowledge in Chemistry Language M…

Mass spectrometry (MS) is a powerful analytical technique for identifying small molecules, yet determining complete molecular structures directly from tandem mass spectra (MS/MS) remains a long-standing challenge due to complex…

The development of large language models and multi-modal models has enabled the appealing idea of generating novel molecules from text descriptions. Generative modeling would shift the paradigm from relying on large-scale chemical screening…

Quantitative chemistry is central to modern chemical research, yet the ability of large language models (LLMs) to perform its rigorous, step-by-step calculations remains underexplored. To fill this blank, we propose QCBench, a Quantitative…

As large language models (LLMs) continue to advance, there is a growing urgency to enhance the interpretability of their internal knowledge mechanisms. Consequently, many interpretation methods have emerged, aiming to unravel the knowledge…

Large Language Models (LLMs) have garnered significant attention for several years now. Recently, their use as independently reasoning agents has been proposed. In this work, we test the potential of such agents for knowledge discovery in…

Analyzing large-scale text corpora is a core challenge in machine learning, crucial for tasks like identifying undesirable model behaviors or biases in training data. Current methods often rely on costly LLM-based techniques (e.g.…

Despite their success, Large-Language Models (LLMs) still face criticism due to their lack of interpretability. Traditional post-hoc interpretation methods, based on attention and gradient-based analysis, offer limited insights as they only…

Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broad set of community-developed LLM applications in an effort…

Sparse autoencoders (SAEs) have emerged as a powerful tool for interpreting large language models (LLMs) by decomposing token activations into combinations of human-understandable features. While SAEs provide crucial insights into LLM…

Large Language Models (LLMs) are unable to reliably reason about specific physical systems. Attempts to imbue LLMs with knowledge of the necessary physics concepts have shown great promise, but explainability and validation remain open…

Retrosynthesis, the process of breaking down a target molecule into simpler precursors through a series of valid reactions, stands at the core of organic chemistry and drug development. Although recent machine learning (ML) research has…

Large Language Models (LLMs) are central to the one-for-all intelligent paradigm, but they face a fundamental challenge when dealing with heterogeneous scientific data such as molecules: the inherent gap between discrete linguistic symbols…

Medical coding, the translation of unstructured clinical text into standardized medical codes, is a crucial but time-consuming healthcare practice. Though large language models (LLM) could automate the coding process and improve the…

Catalysts are essential for accelerating chemical reactions and enhancing selectivity, which is crucial for the sustainable production of energy, materials, and bioactive compounds. Catalyst discovery is fundamental yet challenging in…

The Universality Hypothesis in large language models (LLMs) claims that different models converge towards similar concept representations in their latent spaces. Providing evidence for this hypothesis would enable researchers to exploit…

Current benchmarks for evaluating the chemical reasoning capabilities of Large Language Models (LLMs) are limited by oversimplified tasks, lack of process-level evaluation, and misalignment with expert-level chemistry skills. To address…

Large Language Models (LLMs) have demonstrated unprecedented capabilities across various natural language processing tasks. Their ability to process and generate viable text and code has made them ubiquitous in many fields, while their…

Multimodal large language models (MLLMs) have made impressive progress in many applications in recent years. However, chemical MLLMs that can handle cross-modal understanding and generation remain underexplored. To fill this gap, we propose…

Concept Bottleneck Models (CBMs) aim for ante-hoc interpretability by learning a bottleneck layer that predicts interpretable concepts before the decision. State-of-the-art approaches typically select which concepts to learn via human…

There is growing interest in leveraging mechanistic interpretability and controllability to better understand and influence the internal dynamics of large language models (LLMs). However, current methods face fundamental challenges in…