Do humans and large language models agree on the quality of synthesis plans?

Notation matters: cross-representation inconsistency in chemistry language models and its mechanistic origins

Large language models (LLMs) are increasingly applied to molecular property prediction, but whether they encode notation-agnostic molecular representations or exploit surface-level string patterns re- mains untested. We present a dual-phase...

Large language models as proxies for human experts in synthesis optimization

Leveraging human intuition and large language models for the optimization of complex, multi-variable chemical reaction spaces.

Reproducibility in the era of large language models

The rise of large language models adds new layers of complexity, underscoring the need for clearer reporting standards and community-wide best practices.

Natural language search queries in zbMATH Open

In June 2026, zbMATH Open has released an experimental search option facilitating the translation of natural language queries into faceted search commands, taking full advantage of the traditional precise query language without requiring knowledge of its details.

The Unreasonable Benchmark

Exploring Transition Metal Complexes with Large Language Models

Here we use a large language model for the exploration of chemical space of transition metal complexes (TMCs), fine-tuning the open-source Llama-3.2-1B model with a variation of the SMILES string...