Recommending medications from electronic health records (EHRs) is a safety-critical task that demands therapeutic coverage, explicit safety constraints, traceable justification, and continual adaptivity. Supervised neural models freeze at deployment and cannot reason about new phenotypes, while existing LLM pipelines are single-pass and lack a cross-case improvement loop. We propose **SEMPA**, a training-free agentic framework that couples a Proposer with a Critic in multi-round adversarial deliberation, grounds candidates with molecular-aware retrieval, contrastively evolves both agents’ natural-language policies under a semantic-anchor constraint, and enforces rule-based DDI and contraindication checks. On 100 MIMIC-IV encounters, SEMPA reaches 0.3116 Jaccard, 0.7295 F1, and a 0.0172 DDI rate, improving F1 by 57.7% and cutting DDI by 77.5% over the strongest supervised baseline. Two LLM judges rank SEMPA highest, and six-backbone studies confirm that gains derive from the framework rather than a specific model.

RNA’s conformational flexibility enables diverse biological functions but makes structure-guided design difficult. Although precise control of 3D structure is essential, existing methods often overlook the molecular surface, which critically shapes intermolecular interactions and functional outcomes. To address this, we propose gRFold, a multimodal framework that incorporates molecular surface information as a core design constraint. gRFold employs two geometric encoders: a Frame-Averaged Geometric Surface Encoder (FA-GSE) to learn E(3)-invariant surface features, and an Equivariant Backbone Graph Perceptron (EBGP) to capture backbone topology. The structural representations are integrated via hierarchical cross-attention to guide autoregressive generation; at inference, candidates are re-ranked by agreement between their predicted folds and the target base-pairing pattern. Across three RNA inverse-folding benchmarks covering RNA-protein complexes, monomeric RNAs and independently curated RNA-Puzzles targets, gRFold achieves strong sequence recovery and structural fidelity under both secondary-structure and 3D refolding evaluations, and ablations show that the surface and backbone branches contribute complementary gains. These results highlight the potential of surface-aware geometric modeling for structure-guided RNA design.