arXiv:2607. 20194v1 Announce Type: new Abstract: The development of organic light-emitting diode (OLED) materials faces the compounded challenges of an astronomically large chemical space, stringent quantum-chemical constraints, and a scarcity of labeled data.
The development of organic light-emitting diode (OLED) materials faces the compounded challenges of an astronomically large chemical space, stringent quantum-chemical constraints, and a scarcity of labeled data. Although the question of OLED generation is important, few models have been trained effectively for this specific domain.
arXiv:2606. 08221v1 Announce Type: new Abstract: Designing OLED molecules with targeted optical properties remains challenging due to the scarcity of high-quality data and the limited reliability of conditional control in generative models across chemical motifs.
BOOM is a new benchmark for evaluating out‑of‑distribution (OOD) molecular property predictions in machine learning. It provides chemically‑informed tests across common property prediction tasks and assesses over 150 model‑task combinations. The study shows that current models, including chemical foundation models, struggle to generalize OOD, with the best model still exhibiting three times higher error than in‑distribution predictions.
arXiv:2606. 09520v1 Announce Type: cross Abstract: Can a general-purpose large language model design molecules with the precision of a seasoned chemist?
arXiv:2607. 19044v1 Announce Type: new Abstract: Leveraging large language models (LLMs) for molecular generation has shown remarkable potential in chemical and drug design.
arXiv:2605. 26540v2 Announce Type: replace-cross Abstract: Energetic materials power mining, demolition, propulsion and airbags, yet today's compounds were designed decades ago.
The study evaluates four pretrained molecular language models on six virtual libraries covering drug discovery, organic materials, and catalysis. It finds that native embeddings vary widely in performance, while molecular fingerprints remain consistently strong. Fine‑tuning the models on library‑specific data markedly improves sample efficiency, with several adapted encoders outperforming others across all tasks.
arXiv:2606. 03057v1 Announce Type: cross Abstract: Large language models (LLMs) are increasingly used for molecular tasks, but it remains unclear which molecular representation to use.
arXiv:2606. 05693v1 Announce Type: new Abstract: Large language models (LLMs) have shown promise for molecular property prediction, but their ability to reason over chemical structures remains limited, as molecular representations such as SMILES differ substantially from the natural language on which LLMs are primarily trained.
oMeBench is a large-scale, expert-curated benchmark designed to evaluate large language models (LLMs) on organic mechanism reasoning. It contains over 10,000 annotated mechanistic steps, including reaction type labels, intermediate structures, and difficulty ratings, and introduces the oMeS scoring framework to assess logical consistency and chemical structural similarity. Evaluation shows that while current LLMs display promising chemical intuition, they often fail to produce correct and consistent multi-step reasoning, though prompting and fine-tuning can bring smaller models up to the level of closed‑source frontier models.
HiPoly is a polymer-native AI framework that uses a three-level hierarchical graph architecture built on the G2RINS representation to process complete polymer descriptions. It encodes stochastic inter-monomer connectivity, composition, and molecular weight directly within its architecture, enabling end-to-end workflows from experimental data to property prediction, generative design, and physics-based validation. The framework achieves state-of-the-art accuracy for thermophysical properties of multi-component polymer systems and demonstrates generative design by discovering sustainable, PFAS-free alternatives with target surface-energy properties.
The review examines how Large Language Models (LLMs) enhance nanophotonics design by providing semantic interfaces, code generation, and tool orchestration. It traces the evolution from classical neural networks to transformer-based models and categorizes LLM applications into surrogate models that map structure to spectrum and agentic systems that generate code and orchestrate simulations for closed-loop optimization. The article also highlights potential cross-disciplinary uses of LLMs in materials science and wireless communications, and envisions future multimodal foundation models that actively collaborate in autonomous scientific discovery.