Run a closed-loop active-learning optimization that, given results from completed experiments, updates a surrogate model, proposes the next most informative experiments via an acquisition strategy, and decides whether to continue or stop — orchestrating Paramus ML/optimization tools.When to use: a user wants the system to choose the next best experiments automatically.Multi-tool WORKFLOW with acquisition-strategy judgment.
Paramus — Active-Learning Loop
Overview
Given completed-experiment results, fit/update a surrogate, propose the next most informative experiments, and decide continue-vs-stop. The value is the iterate-until-converged strategy, not one fit.
Guidance vs execution: surrogate fitting and acquisition come from tested Paramus tools. Do not hand-roll a Gaussian process or acquisition function in ad-hoc code.
When to Use
- Sequential optimization where each round chooses the next best experiments
- Expensive experiments where sample efficiency matters Do not use for: fixed full-factorial designs (use the campaign planner) or pure post-hoc analysis.
Workflow
Prior results + objective + candidate space + budget
↓ 1. Update surrogate model → fit to all results so far
↓ 2. Assess uncertainty → where is the model unsure?
↓ 3. Acquisition → next batch → EI / UCB / max-info, honoring constraints
↓ 4. Stop check → converged? budget spent? target met?
↓ 5. Emit next experiments → batch + rationale + provenance
Procedure
- Discover tools via
search/get_schema("Bayesian optimization", "active learning", "surrogate"). - Update the surrogate with all results to date; report fit quality.
- Quantify predictive uncertainty across the candidate space.
- Apply the acquisition strategy to propose the next batch within constraints.
- Evaluate stop criteria (convergence, budget, target); recommend continue or stop.
- Emit the next experiments with rationale and provenance.
Domain Judgment
- Choose acquisition to match intent: exploration (UCB) vs exploitation (EI) vs pure information gain.
- Respect batch constraints and feasibility — proposals must be physically runnable.
- Report surrogate fit quality each round; a poor model makes proposals untrustworthy.
Fallbacks
- Optimization tool unavailable → deliver current surrogate summary + a manual next-step suggestion, clearly scoped.
- Endpoint unreachable → stop and report; do not fabricate acquisition scores.
Tools this skill may use
Candidate deterministic tools an agent is likely to route to when running this skill. The skill decides which to call at runtime.
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Brain HPC Bofire Optimize
Data ScienceRun Bayesian optimization -
Brain HPC Bofire Campaign
Data ScienceMulti-cycle Bayesian optimization campaign manager. Track experiments across multiple optimization cycles with actions: create, add_cycle, get_history, get_summary, list. -
Brain HPC Bofire Create Domain
Data ScienceCreate reaction optimization domain for Bayesian optimization -
Brain HPC Bofire Doe
Data ScienceGenerate experimental design
Browse the full deterministic layer in the tool browser.
Used in these use cases
Customer scenarios that orchestrate this skill end-to-end.