arXiv:2602. 02320v4 Announce Type: replace-cross Abstract: Molecular function is largely determined by structure.
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.
arXiv:2603. 25062v2 Announce Type: replace Abstract: Autoregressive molecular models assign probability to molecular serializations even though chemical identity is invariant to serialization.
MolSC is a new dataset of 181,000 substituent-level examples that captures how attaching specific substituents to molecular scaffolds changes properties such as bioactivity and physicochemical descriptors. The authors also provide MolSC-Bench, a held‑out benchmark of 1,541 examples that are disjoint from MolSC at scaffold, substituent, and molecule levels. Experiments show that training molecular large language models on MolSC markedly improves their ability to predict substituent contributions, outperforming existing models on a range of downstream chemistry 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:2506. 10912v4 Announce Type: replace Abstract: Toxicity remains a leading cause of early-stage drug development failure.
arXiv:2608. 03855v1 Announce Type: new Abstract: Transformer models have revolutionized natural language processing (NLP), and text-based molecular representations like SMILES have successfully extended these architectures to chemistry.
arXiv:2608. 11283v1 Announce Type: cross Abstract: Computation-ready metal-organic framework (MOF) databases are essential for high-throughput screening, yet many reported crystal structures remain chemically unreasonable or disordered, compromising simulation fidelity.
arXiv:2607. 08803v1 Announce Type: cross Abstract: The push toward large language models for biology (BioLM) has created a need for training corpora that can endow models with a genuine understanding of biology.
MolEmb is a lightweight framework that adapts multimodal large language models (MLLMs) to serve as general molecular embedding models. By aligning molecular profiles with textual descriptions in a shared embedding space using a bidirectional contrastive objective, MolEmb produces embeddings conditioned on both a molecular profile and a natural‑language semantic context. The model performs competitively on molecular property prediction and enables cross‑modal molecule‑text retrieval, while the newly introduced MolCAR benchmark demonstrates that context‑aware molecular embedding is largely a data property of the supervision.
arXiv:2607. 07708v1 Announce Type: cross Abstract: Structure-property relationships are foundational to biology, chemistry and materials science, where function, reactivity and physical response emerge from spatial, chemical and periodic organization.
arXiv:2606. 30961v1 Announce Type: cross Abstract: Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art (SOTA) models have remained largely confined to independent codebases and lack support for diverse chemical species.
arXiv:2607. 29479v1 Announce Type: new Abstract: Text-to-molecule generation is typically formulated as a one-shot sequence generation problem, where a model directly maps target descriptions to molecular representations.