arXiv:2510.07289v2 Announce Type: replace Abstract: Molecular graph representation learning is widely used in chemical and biomedical research. While pre-trained 2D graph encoders have demonstrated s...
arXiv:2607. 19237v1 Announce Type: new Abstract: Designing small molecule ligands that bind with high affinity to specific protein pockets is a fundamental goal in drug discovery, as small molecules constitute a major fraction of approved therapeutics.
arXiv:2607. 01800v1 Announce Type: new Abstract: Large Language Models (LLMs) have recently shown promise in molecular discovery, yet a gap remains between their probabilistic nature over discrete sequential tokens and the rigid topological constraints of chemical space.
arXiv:2511. 03170v3 Announce Type: replace-cross Abstract: The quantitative structure-activity relationship assumes a smooth mapping between molecular structure and biological activity.
arXiv:2607. 03007v1 Announce Type: cross Abstract: Recent advances in molecular large language models have led to strong performance on molecular understanding and generation tasks, yet these gains often come without reliable structural grounding.
Mol-JEPA is a scalable multimodal framework that learns molecular world models by using modality masking instead of suboptimal perturbations. It incorporates diverse data such as molecular structures, cellular phenotypes, binding affinities, ADMET profiles, quantum chemistry simulations, and other drug‑discovery information. Benchmarks show that the representations it learns perform strongly, highlighting the benefit of embedding biochemical context via latent‑space prediction.
arXiv:2605. 15354v2 Announce Type: replace Abstract: Despite the success of foundation models in language and vision, molecular graph generation still lacks a unified framework for heterogeneous design tasks with reliable controllability.
arXiv:2608. 10480v1 Announce Type: new Abstract: Large language models (LLMs) are widely applied across chemical tasks, such as molecular property prediction, which underpins drug discovery.
arXiv:2604.07669v3 Announce Type: replace-cross Abstract: Synthesizable molecular optimization seeks to improve target properties while ensuring that molecular modifications follow feasible synthetic...
arXiv:2610.07560v1 Announce Type: new Abstract: Goal-directed molecular design has advanced rapidly, yet a substantial proportion of designed molecules remain difficult to synthesize in practice, lim...
The paper introduces MolPAIR, a framework that enhances tabular foundation models (TFMs) for predicting molecular properties under structural shifts by incorporating molecule-level and molecular-pair contexts without task‑specific parameter updates. MolPAIR refines initial predictions from a global TFM by using a second frozen TFM to predict differences in prediction errors between a query molecule and labeled reference molecules. Experiments on 58 MoleculeACE and Polaris tasks show that MolPAIR improves performance on 46 tasks across multiple molecular representations and TFM backbones, demonstrating that explicit molecular comparisons strengthen tabular in‑context learning for structural generalization.
arXiv:2608. 06713v1 Announce Type: new Abstract: Biomedical knowledge graphs (KGs) accelerate drug discovery, but standard pipelines assume query molecules already exist as graph entities, leaving unregistered molecules disconnected.