Small language models (SLMs) have shown promise for zero-shot molecular property prediction from SMILES strings, yet they often suffer from structural blindness because sequence representations under-specify key graph-topological cues. We propose a modular Context-Augmented Prompting framework that enables agentic tool use at inference time: a trained GNN expert model provides a predictive hint with confidence, and a GNN extracts an instance-specific explanatory subgraph (e.g., a subgraph SMILES and an accompanying explanatory paragraph). We evaluate three commonly used SLMs on MUTAG and Tox21 under five prompting configurations ranging from SMILES-only to using all available tools at hand. Across two datasets, enriching prompts with graph-derived context yields substantial accuracy gains, often exceeding 25% relative improvement and up to 74% on Tox21. We further validate the functional relevance of the extracted motifs via a necessity-based edge-drop intervention. Despite the observed gains, a persistent gap remains to specialized GNN models, highlighting both the value and limits of text-conditioned reasoning for molecular structure.
Symbolic Regression (SR) aims to discover analytical equations from observational data and plays a central role in scientific modeling. While recent Large Language Model (LLM) based approaches show promise, they face two limitations. First, they lack data analysis mechanisms for…
Reinforcement-learning-based quantum architecture search (RL-QAS) repeatedly optimizes a variational quantum eigensolver (VQE) after extending a circuit, although circuit construction and action legality are deterministic and known. We introduce DreamQAS, a model-based RL framewo…
Molecular glue degraders have emerged as a promising strategy for targeted protein degradation by inducing ternary complex formation between an E3 ubiquitin ligase and a target protein. Despite their therapeutic potential, computational design of molecular glues remains largely u…
Computed tomography angiography (CTA) is crucial for preprocedural TAVI planning, providing the anatomical information required for prosthesis sizing and vascular access assessment. As the volume of TAVI procedure increases, improving efficiency and standardizing annotations is b…
Balancing sequence length, representational capacity, and long-horizon stability is a central problem in autoregressive (AR) speech and audio generation. Representations with higher frame rates or greater capacity can preserve more signal detail, but they also make streaming gene…
Explainable AI (XAI) in creative practice can be less about technocentric explanation and more about enabling artists to inspect modify and debug models as part of making Yet largescale texttoimage diffusion systems are typically presented as opaque endtoend tools limiting this k…