7 accepted papers
The rapid advent of machine learning (ML) and artificial intelligence (AI) has catalyzed major transformations in chemistry, yet the application of these methods to spectroscopic and spectrometric data—termed Spectroscopy Machine Learning (SpectraML)—remains relatively underexplored. Modern spectros
Empowering large language models (LLMs) with chemical intelligence remains a challenge due to the scarcity of high-quality, domain-specific instruction-response datasets and the misalignment of existing synthetic data generation pipelines with the inherently hierarchical and rule-governed structure…
Large Language Models (LLMs) have shown significant problem-solving capabilities across predictive and generative tasks in chemistry. However, their proficiency in multi-step chemical reasoning remains underexplored. We introduce a new challenge: molecular structure elucidation, which involves de…
Large Language Models (LLMs) have achieved remarkable success across a wide array of tasks. Due to their notable capabilities in planning and reasoning, LLMs have been utilized as autonomous agents for the automatic execution of various tasks. Recently, LLM-based agent systems have rapidly evolved f…
Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design. While Graph Neural Networks (GNNs) are effective at learning molecular representations from a 2D molecular graph or a single 3D structure, existing works often…
Molecular representation learning (MRL) is a key step to build the connection between machine learning and chemical science. In particular, it encodes molecules as numerical vectors preserving the molecular structures and features, on top of which the downstream tasks (e.g., property prediction) can…
Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to advance the field of chemistry remains unclear. In this paper, ra…