Enterprise analytics agents solve long-horizon tool-use problems over distributed business data, requiring retrieval, reasoning, API calls, code execution, and adaptation to intermediate observations. Supervised fine-tuning (SFT) calibrates tool syntax and teacher-supported behavior, whereas reinforcement learning (RL) can explore reward-supported behaviors beyond demonstrations; applied uniformly, however, RL can perturb already-calibrated skills. We study how to balance SFT and RL under production-mirroring beta APIs. We observe that, in our controlled experiment, checkpoint trajectories retrospectively separated into three regimes: Imitation, where SFT captured reliable teacher behavior; Lift, where both stages helped; and Discovery, where useful reward-observable behavior lay outside reliable teacher support. We leverage this prospectively, using teacher support and reward-observable headroom to route features to SFT only, SFT→RL, increased RL allocation, or further environment development. Across 18 subsequent feature-specific experiments, the diagnostic predicted 15/18 observed trajectories. On GPT-OSS 120B, targeted SFT→RL produced positive point estimates on 7/8 advertiser skills relative to a frontier Control; five positive gains had paired 95% confidence intervals excluding zero, while one skill had a confidence-supported regression. The largest gain was non-disclosure (+11.27 points; 95% CI [+9.72, +12.82]). A separate SME audit surfaced that targeted RL reduces standard leakage from 11.8% to 2.9% and adversarial leakage from 22.9% to 6.8% relative to SFT while preserving actionability (86.2% to 85.7%). In a matched uniform-versus-targeted comparison with shared rewards and optimization, targeted RL improved the seven-skill mean delta from +1.62 to +3.57 while using 43% less incremental RL compute.

Artificial intelligence (AI) is transforming scientific research, with explainable AI methods like concept-based models (CMs) showing promise for new discoveries. However, in molecular science, CMs are less common than black-box models like Graph Neural Networks (GNNs), due to their need for predefined concepts and manual labeling. This paper introduces the Automated Molecular Concept (AutoMolCo) framework, which leverages Large Language Models (LLMs) to automatically generate and label predictive molecular concepts. Through iterative concept refinement, AutoMolCo enables simple linear models to outperform GNNs and LLM in-context learning on several benchmarks. The framework operates without human knowledge input, overcoming limitations of existing CMs while maintaining explainability and allowing easy intervention. Experiments on MoleculeNet and High-Throughput Experimentation (HTE) datasets demonstrate that AutoMolCoinduced explainable CMs are beneficial for molecular science research.