complexa-sweep

Execute cartesian-product parameter sweeps over Proteina-Complexa design pipelines with Hydra-based configuration management.

413|62|Updated Jun 23, 2026
One-click install
npx skills add https://github.com/NVIDIA-BioNeMo/bionemo-agent-toolkit --skill complexa-sweep
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: complexa-sweep
Source: https://github.com/NVIDIA-BioNeMo/bionemo-agent-toolkit/tree/main/plugins/bionemo-agent-toolkit/skills/complexa-sweep
Command: npx skills add https://github.com/NVIDIA-BioNeMo/bionemo-agent-toolkit --skill complexa-sweep

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes scripts (resource) and references (resource) components.

What problem does it solve?

This skill solves the challenge of manually managing and executing large-scale parameter sweeps for Proteina-Complexa design pipelines, ensuring consistent configuration generation and result aggregation.

Core Features & Use Cases

  • Cartesian-Product Sweeps: Automatically generate N inference and evaluation configurations from defined hyperparameter axes.
  • Automated Orchestration: Loop design pipelines over generated configs, handle multi-GPU sharding, and aggregate success metrics into ranked summaries.
  • Use Case: Optimize binder design by running a Pareto search over beam width and nsteps to find the best balance between wall-clock time and success rate.

Quick Start

Use the complexa-sweep skill to run a parameter scan over beam width and nsteps for the 02_PDL1 task.

Frequently Asked Questions about complexa-sweep

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I automate a parameter sweep for a protein design pipeline?▼

Executing a cartesian-product parameter sweep generates multiple inference configurations from defined hyperparameter axes and orchestrates pipeline execution across GPUs. It automatically aggregates post-run success metrics and ranks design configurations based on Pareto frontier analysis.

What is Pareto frontier analysis for optimizing binder design configurations?▼

Pareto frontier analysis for binder design evaluates generated configurations to find the optimal balance between wall-clock time and success rate. It ranks parameter sets automatically, helping identify the most efficient beam width and nsteps for the pipeline.

Can I run multi-GPU sharding for Proteina-Complexa generative model inference?▼

Yes, you can run multi-GPU sharding for Proteina-Complexa generative model inference. The skill handles automated orchestration by looping design pipelines over generated configurations and distributing the execution across available single or multiple GPUs.

Do I need Hydra configuration management to run hyperparameter optimization?▼

Yes, you need Hydra-based configuration management to run hyperparameter optimization with this skill. It relies on Hydra to manage the generation of inference configurations and execute the cartesian-product sweeps over the design pipelines.

How do I aggregate success metrics after a cartesian-product sweep?▼

To aggregate success metrics after a cartesian-product sweep, the skill performs post-run collection and ranks the design configurations. It automatically evaluates the results based on success rate and Pareto frontier analysis to summarize pipeline performance.