@pikaa-ai/pikaa 0.3.22 → 0.3.24
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/assets/brand/orbit-logo-option4-whale.jpg +0 -0
- package/assets/brand/orbit-logo.jpg +0 -0
- package/assets/brand/orbit-logo.png +0 -0
- package/assets/brand/orbit-logo.svg +3 -0
- package/dist/cli.js +448 -181
- package/dist/index.js +22 -2
- package/package.json +1 -2
- package/skills/adaptyv/SKILL.md +0 -240
- package/skills/aeon/SKILL.md +0 -402
- package/skills/analytical-method-validation/SKILL.md +0 -299
- package/skills/anndata/SKILL.md +0 -431
- package/skills/arbor/SKILL.md +0 -152
- package/skills/arboreto/SKILL.md +0 -267
- package/skills/astropy/SKILL.md +0 -353
- package/skills/autoskill/SKILL.md +0 -233
- package/skills/benchling-integration/SKILL.md +0 -229
- package/skills/bgpt-paper-search/SKILL.md +0 -75
- package/skills/bids/SKILL.md +0 -237
- package/skills/biopython/SKILL.md +0 -472
- package/skills/bioservices/SKILL.md +0 -399
- package/skills/bulk-rnaseq/SKILL.md +0 -198
- package/skills/cellxgene-census/SKILL.md +0 -283
- package/skills/cirq/SKILL.md +0 -370
- package/skills/citation-management/SKILL.md +0 -329
- package/skills/clinical-decision-support/SKILL.md +0 -238
- package/skills/clinical-decision-support/references/README.md +0 -62
- package/skills/clinical-reports/SKILL.md +0 -248
- package/skills/clinical-reports/references/README.md +0 -34
- package/skills/cobrapy/SKILL.md +0 -496
- package/skills/consciousness-council/SKILL.md +0 -151
- package/skills/dask/SKILL.md +0 -482
- package/skills/database-lookup/SKILL.md +0 -386
- package/skills/datamol/SKILL.md +0 -200
- package/skills/deepchem/SKILL.md +0 -244
- package/skills/deepspot-m/SKILL.md +0 -175
- package/skills/deeptools/SKILL.md +0 -412
- package/skills/depmap/SKILL.md +0 -301
- package/skills/dhdna-profiler/SKILL.md +0 -184
- package/skills/diffdock/SKILL.md +0 -488
- package/skills/dnanexus-integration/SKILL.md +0 -325
- package/skills/docx/SKILL.md +0 -99
- package/skills/esm/SKILL.md +0 -334
- package/skills/etetoolkit/SKILL.md +0 -327
- package/skills/exa-search/SKILL.md +0 -102
- package/skills/executing-plans/SKILL.md +0 -14
- package/skills/experimental-design/SKILL.md +0 -234
- package/skills/exploratory-data-analysis/SKILL.md +0 -280
- package/skills/flowio/SKILL.md +0 -310
- package/skills/fluidsim/SKILL.md +0 -279
- package/skills/frontend-design/SKILL.md +0 -100
- package/skills/generate-image/SKILL.md +0 -304
- package/skills/geniml/SKILL.md +0 -310
- package/skills/genomic-coordinates/SKILL.md +0 -189
- package/skills/genomic-intelligence/SKILL.md +0 -243
- package/skills/geomaster/README.md +0 -105
- package/skills/geomaster/SKILL.md +0 -366
- package/skills/geopandas/SKILL.md +0 -250
- package/skills/get-available-resources/SKILL.md +0 -260
- package/skills/gget/SKILL.md +0 -153
- package/skills/ginkgo-cloud-lab/SKILL.md +0 -106
- package/skills/glycoengineering/SKILL.md +0 -339
- package/skills/gtars/SKILL.md +0 -282
- package/skills/guardian-rails/SKILL.md +0 -54
- package/skills/histolab/SKILL.md +0 -243
- package/skills/hugging-science/SKILL.md +0 -132
- package/skills/hypogenic/SKILL.md +0 -290
- package/skills/hypothesis-generation/SKILL.md +0 -264
- package/skills/imaging-data-commons/SKILL.md +0 -496
- package/skills/infographics/SKILL.md +0 -315
- package/skills/iso-standards-readiness/SKILL.md +0 -352
- package/skills/lab-hardware-cad/SKILL.md +0 -372
- package/skills/labarchive-integration/SKILL.md +0 -216
- package/skills/lamindb/SKILL.md +0 -408
- package/skills/latchbio-integration/SKILL.md +0 -227
- package/skills/latex-posters/SKILL.md +0 -369
- package/skills/latex-posters/references/README.md +0 -439
- package/skills/liteparse/SKILL.md +0 -295
- package/skills/literature-review/SKILL.md +0 -263
- package/skills/markdown-mermaid-writing/SKILL.md +0 -322
- package/skills/market-research-reports/SKILL.md +0 -337
- package/skills/markitdown/SKILL.md +0 -264
- package/skills/matchms/SKILL.md +0 -276
- package/skills/matlab/SKILL.md +0 -274
- package/skills/matplotlib/SKILL.md +0 -378
- package/skills/medchem/SKILL.md +0 -321
- package/skills/modal/SKILL.md +0 -468
- package/skills/molecular-dynamics/SKILL.md +0 -458
- package/skills/molfeat/SKILL.md +0 -348
- package/skills/ncats-arax/SKILL.md +0 -178
- package/skills/networkx/SKILL.md +0 -440
- package/skills/neurokit2/SKILL.md +0 -323
- package/skills/neuropixels-analysis/SKILL.md +0 -412
- package/skills/nextflow/SKILL.md +0 -195
- package/skills/omero-integration/SKILL.md +0 -222
- package/skills/onekgpd/SKILL.md +0 -371
- package/skills/ontology-term-resolution/SKILL.md +0 -147
- package/skills/open-notebook/SKILL.md +0 -297
- package/skills/openpiv/SKILL.md +0 -469
- package/skills/opentrons-integration/SKILL.md +0 -322
- package/skills/optimize-for-gpu/SKILL.md +0 -176
- package/skills/owasp-top10/SKILL.md +0 -48
- package/skills/pacsomatic/LICENSE +0 -21
- package/skills/pacsomatic/SKILL.md +0 -150
- package/skills/paper-lookup/SKILL.md +0 -263
- package/skills/paperclip/SKILL.md +0 -413
- package/skills/paperzilla/SKILL.md +0 -159
- package/skills/parallel-web/SKILL.md +0 -128
- package/skills/pathml/SKILL.md +0 -222
- package/skills/pathogen-variant-surveillance/SKILL.md +0 -208
- package/skills/pathway-enrichment/SKILL.md +0 -194
- package/skills/pdf/SKILL.md +0 -322
- package/skills/peer-review/SKILL.md +0 -288
- package/skills/penetration-testing/SKILL.md +0 -31
- package/skills/pennylane/SKILL.md +0 -240
- package/skills/phylogenetics/SKILL.md +0 -409
- package/skills/pi-agent/SKILL.md +0 -83
- package/skills/pkpd-modeling/SKILL.md +0 -381
- package/skills/polars/SKILL.md +0 -393
- package/skills/polars-bio/SKILL.md +0 -379
- package/skills/ponytail/SKILL.md +0 -31
- package/skills/ponytail-audit/SKILL.md +0 -18
- package/skills/pptx/SKILL.md +0 -246
- package/skills/pptx-posters/SKILL.md +0 -258
- package/skills/primekg/SKILL.md +0 -99
- package/skills/protocolsio-integration/SKILL.md +0 -236
- package/skills/pufferlib/SKILL.md +0 -328
- package/skills/pydeseq2/SKILL.md +0 -369
- package/skills/pydicom/SKILL.md +0 -381
- package/skills/pyhealth/SKILL.md +0 -124
- package/skills/pylabrobot/SKILL.md +0 -216
- package/skills/pymatgen/SKILL.md +0 -404
- package/skills/pymc/SKILL.md +0 -310
- package/skills/pymoo/SKILL.md +0 -276
- package/skills/pyopenms/SKILL.md +0 -179
- package/skills/pysam/SKILL.md +0 -330
- package/skills/pytdc/SKILL.md +0 -297
- package/skills/pytorch-lightning/SKILL.md +0 -191
- package/skills/pyzotero/SKILL.md +0 -137
- package/skills/qiskit/SKILL.md +0 -259
- package/skills/qutip/SKILL.md +0 -317
- package/skills/rdkit/SKILL.md +0 -94
- package/skills/relsa-severity-assessment/SKILL.md +0 -354
- package/skills/research-grants/SKILL.md +0 -296
- package/skills/research-grants/references/README.md +0 -287
- package/skills/research-lookup/README.md +0 -106
- package/skills/research-lookup/SKILL.md +0 -338
- package/skills/rowan/SKILL.md +0 -398
- package/skills/scanpy/SKILL.md +0 -303
- package/skills/scholar-evaluation/SKILL.md +0 -296
- package/skills/scientific-brainstorming/SKILL.md +0 -282
- package/skills/scientific-critical-thinking/SKILL.md +0 -180
- package/skills/scientific-schematics/SKILL.md +0 -370
- package/skills/scientific-slides/SKILL.md +0 -379
- package/skills/scientific-visualization/SKILL.md +0 -285
- package/skills/scientific-writing/SKILL.md +0 -356
- package/skills/scikit-bio/SKILL.md +0 -470
- package/skills/scikit-learn/SKILL.md +0 -324
- package/skills/scikit-survival/SKILL.md +0 -313
- package/skills/scvelo/SKILL.md +0 -328
- package/skills/scvi-tools/SKILL.md +0 -201
- package/skills/seaborn/SKILL.md +0 -254
- package/skills/security-auditor/SKILL.md +0 -37
- package/skills/shap/SKILL.md +0 -282
- package/skills/simpy/SKILL.md +0 -283
- package/skills/stable-baselines3/SKILL.md +0 -325
- package/skills/statistical-analysis/SKILL.md +0 -446
- package/skills/statistical-power/SKILL.md +0 -200
- package/skills/statsmodels/SKILL.md +0 -238
- package/skills/sympy/SKILL.md +0 -354
- package/skills/systematic-debugging/SKILL.md +0 -35
- package/skills/tamarind/SKILL.md +0 -285
- package/skills/tdd/SKILL.md +0 -26
- package/skills/tiledbvcf/SKILL.md +0 -456
- package/skills/timesfm-forecasting/SKILL.md +0 -408
- package/skills/timesfm-forecasting/examples/global-temperature/README.md +0 -178
- package/skills/torch-geometric/SKILL.md +0 -458
- package/skills/torchdrug/SKILL.md +0 -241
- package/skills/transformers/SKILL.md +0 -195
- package/skills/treatment-plans/SKILL.md +0 -174
- package/skills/treatment-plans/references/README.md +0 -19
- package/skills/umap-learn/SKILL.md +0 -488
- package/skills/uncertainty-and-units/SKILL.md +0 -384
- package/skills/usfiscaldata/SKILL.md +0 -171
- package/skills/vaex/SKILL.md +0 -204
- package/skills/venue-templates/SKILL.md +0 -269
- package/skills/verification-before-completion/SKILL.md +0 -22
- package/skills/waypoint-bio/SKILL.md +0 -273
- package/skills/what-if-oracle/SKILL.md +0 -184
- package/skills/writing-plans/SKILL.md +0 -15
- package/skills/xlsx/SKILL.md +0 -110
- package/skills/zarr-python/SKILL.md +0 -241
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---
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name: peer-review
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description: Prepare evidence-bounded, constructive peer-review drafts and structured manuscript assessments. Use for authorized review of scientific manuscripts, protocols, preprints, or research proposals; reporting-guideline selection; claim–evidence checks; methods, statistics, reproducibility, ethics, figure/table, and citation critique; or revision-response planning.
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license: MIT
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compatibility: Python 3.11+ standard library. Bundled CLIs are deterministic and local-only; they accept bounded JSON, CSV, or Markdown and make no network, model, image, or external-service calls.
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metadata:
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version: "2.1"
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skill-author: K-Dense Inc.
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---
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# Peer Review
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Support an accountable human reviewer with a rigorous, fair, actionable assessment. Treat every unpublished submission and review as confidential.
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## Mandatory safety boundary
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Before reading or analyzing unpublished content:
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1. Confirm the user is authorized by the publisher, editor, author, or other material owner.
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2. Check the target venue’s review, confidentiality, co-review, retention, and AI/tool policies.
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3. Record conflicts, competence limits, requested scope, and specialist-review needs.
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4. Default to local-only processing.
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If authorization is unclear, do not inspect or quote the manuscript. Ask for confirmation or use only the bundled local CLIs, whose reports do not echo manuscript text.
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- Upload confidential content to a public model, search engine, citation service, grammar tool, plagiarism checker, or image service
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- Reuse content for training, benchmarking, product improvement, or unrelated research
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- Read broad environment state, `.env` files, API keys, or credentials
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- Fabricate manuscript details, review findings, citations, analyses, experiments, reproduction, or an editorial outcome
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## Human accountability
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Label generated text as a working draft. The accountable human must:
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- Read the complete authorized submission and relevant supplements
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- Verify every factual statement, calculation, citation, and manuscript location
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```
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## Review workflow
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### 1. Establish scope and available evidence
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### 6. Review reproducibility and transparency
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### 7. Review ethics and integrity
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Check applicable approvals, consent, welfare, privacy, community governance, funding, sponsor role, conflicts, authorship/contribution, registration, biosafety, and dual-use concerns.
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Describe observable evidence and uncertainty. Do not accuse authors or investigate them. Route credible concerns through the confidential editor channel under venue policy.
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### 8. Review figures, tables, and citations
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For figures and tables, assess:
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This skill has no image-generation or PDF-conversion workflow. Use only user-authorized local artifacts and tools.
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For Pandoc-style citations such as `[@ref-id]`:
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python3 scripts/audit_citations.py local-manuscript.md local-references.csv
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Start from `assets/citation_references_template.csv`. This checks key consistency and identifier format only; it does not verify that a source exists or supports a claim.
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### 9. Draft actionable comments
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python3 scripts/generate_review_scaffold.py \
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Requests for new work must be necessary to support a central claim and proportionate to scope. Offer narrowing, clarification, sensitivity analysis, correction, or limitation language when that is sufficient.
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### 10. Keep channels separate
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**Comments to authors** contain the scientific review, strengths, major/minor comments, and limitations.
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**Confidential comments to editor** contain only policy-appropriate conflicts, competence limits, assistance disclosure, specialist requests, or substantiated integrity/process concerns that require a separate route.
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Do not place ordinary criticism only in confidential notes. Do not reveal reviewer identity under an anonymized process.
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### 11. Lint and finalize
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```bash
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python3 scripts/lint_review.py private-review.md
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```
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The linter checks channel separation, unresolved placeholders, a narrow abusive-language lexicon, role/decision phrases, and required actionability fields. It emits line numbers and rule IDs, not review text. Human tone and scientific review remain mandatory.
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Before handoff:
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- Remove unsupported or speculative criticism.
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- State review limits and specialist needs.
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- Remove all placeholders.
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- Ensure no invented citation, experiment, reanalysis, or outcome.
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- Follow the documented deletion/retention rule.
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## Local tool index
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- `scripts/audit_statistics_reproducibility.py` — methods/statistics/reproducibility checklist
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- `scripts/generate_review_scaffold.py` — separated private Markdown scaffold
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- `scripts/lint_review.py` — tone, channel, and actionability lint
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Full schemas and exit codes: `references/tool_reference.md`.
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## References and assets
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- `references/ethical_review_practice.md` — COPE/ICMJE duties, confidentiality, AI, channels
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- `references/reporting_standards.md` — current major guidelines and verified domain standards
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- `references/statistical_reproducibility.md` — methods, statistics, and reproducibility review
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- `references/common_issues.md` — contextual issue patterns and constructive responses
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- `references/security_validation.md` — baseline remediation and local scan results
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- `assets/source_ledger.csv` — authoritative sources verified 2026-07-23
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- `assets/reporting_guidelines.json` — local selector catalog
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- `assets/review_scaffold_template.md` — private structured draft
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The source ledger is dated. Recheck live primary sources and the target venue policy for a later review, without exposing confidential manuscript text in search queries.
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@@ -1,31 +0,0 @@
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---
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name: penetration-testing
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3
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description: "Defensive Penetration Testing & API Vulnerability Assessment - Threat modeling, endpoint security probing, authentication boundary verification, and defense-in-depth posture validation."
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risk: low
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5
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source: built-in
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---
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8
|
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# Defensive Penetration Testing & API Security
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9
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10
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This skill guides defensive assessment of web applications, REST/GraphQL APIs, and distributed microservices.
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11
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## Assessment Checklist
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13
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-
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14
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### 1. Authentication & Session Security
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15
|
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- [ ] JWT tokens have valid signature verification and explicit algorithm enforcement (reject `none` algorithm).
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- [ ] Refresh tokens are rotated and revoked upon logout.
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17
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- [ ] Sensitive cookies use `HttpOnly`, `Secure`, and `SameSite=Strict/Lax` flags.
|
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-
- [ ] Rate limiting and brute-force protection are enforced on login, registration, and password reset endpoints.
|
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-
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20
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### 2. Authorization & Multi-Tenancy (BOLA / IDOR)
|
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21
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- [ ] Users can only access resources belonging to their organization/account (`WHERE user_id = :current_user`).
|
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- [ ] Administrative routes require explicit privilege checks beyond just being logged in.
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23
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- [ ] Object IDs cannot be sequentially enumerated or tampered with to access foreign records.
|
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### 3. Input Validation & Sanitization
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26
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-
- [ ] All incoming payloads pass strict schema validation (e.g., Zod, Pydantic, Joi).
|
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- [ ] File uploads validate MIME type, file extension, and enforce size limits.
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- [ ] File paths from user inputs are sanitized against directory traversal (`../` or null bytes).
|
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### 4. Egress & SSRF Protection
|
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31
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- [ ] Outbound webhooks and URL fetchers validate IP addresses and block private/loopback ranges (`127.0.0.1`, `10.0.0.0/8`, `169.254.169.254`).
|
|
@@ -1,240 +0,0 @@
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---
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|
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|
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name: pennylane
|
|
3
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description: Hardware-agnostic quantum ML framework with automatic differentiation. Use when training quantum circuits via gradients, building hybrid quantum-classical models, or needing device portability across IBM/Google/Rigetti/IonQ. Best for variational algorithms (VQE, QAOA), quantum neural networks, and integration with PyTorch or JAX. For hardware-specific optimizations use qiskit (IBM) or cirq (Google); for open quantum systems use qutip.
|
|
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license: Apache-2.0 license
|
|
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allowed-tools: Read Bash Python
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|
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metadata:
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|
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|
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version: "1.1"
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|
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|
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skill-author: K-Dense Inc.
|
|
9
|
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---
|
|
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|
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|
|
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|
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# PennyLane
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|
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|
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## Overview
|
|
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|
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PennyLane is a quantum computing library that enables training quantum computers like neural networks. It provides automatic differentiation of quantum circuits, device-independent programming, and seamless integration with classical machine learning frameworks.
|
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|
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## Installation
|
|
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PennyLane 0.45.0 requires Python 3.11 or newer. Install using uv with pinned versions for reproducible environments:
|
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|
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```bash
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|
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uv pip install "pennylane==0.45.0"
|
|
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|
-
```
|
|
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|
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For quantum hardware access, install the plugin matching the target provider. Start from a clean environment when adding or upgrading Qiskit because its dependency graph is strict.
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|
27
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```bash
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# IBM Quantum
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uv pip install "pennylane-qiskit==0.45.0"
|
|
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|
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|
|
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|
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# Amazon Braket
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|
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uv pip install "amazon-braket-pennylane-plugin==1.34.1"
|
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|
|
34
|
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# Google Cirq
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|
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|
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uv pip install "pennylane-cirq==0.44.0"
|
|
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|
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|
|
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|
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# Rigetti Forest
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|
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uv pip install "pennylane-rigetti==0.40.0"
|
|
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|
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|
|
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|
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# IonQ
|
|
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|
-
uv pip install "pennylane-ionq==0.45.0"
|
|
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|
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|
|
43
|
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# High-performance local simulators
|
|
44
|
-
uv pip install "pennylane-lightning==0.45.0"
|
|
45
|
-
|
|
46
|
-
# Catalyst JIT compilation
|
|
47
|
-
uv pip install "pennylane-catalyst==0.15.0"
|
|
48
|
-
```
|
|
49
|
-
|
|
50
|
-
## Quick Start
|
|
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|
-
|
|
52
|
-
Build a quantum circuit and optimize its parameters:
|
|
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|
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|
|
54
|
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```python
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|
55
|
-
import pennylane as qml
|
|
56
|
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from pennylane import numpy as np
|
|
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|
-
|
|
58
|
-
# Create device
|
|
59
|
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dev = qml.device('default.qubit', wires=2)
|
|
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|
-
|
|
61
|
-
# Define quantum circuit
|
|
62
|
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@qml.qnode(dev)
|
|
63
|
-
def circuit(params):
|
|
64
|
-
qml.RX(params[0], wires=0)
|
|
65
|
-
qml.RY(params[1], wires=1)
|
|
66
|
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qml.CNOT(wires=[0, 1])
|
|
67
|
-
return qml.expval(qml.PauliZ(0))
|
|
68
|
-
|
|
69
|
-
# Optimize parameters
|
|
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|
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opt = qml.GradientDescentOptimizer(stepsize=0.1)
|
|
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|
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params = np.array([0.1, 0.2], requires_grad=True)
|
|
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|
-
|
|
73
|
-
for i in range(100):
|
|
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|
-
params = opt.step(circuit, params)
|
|
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|
-
```
|
|
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|
-
|
|
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|
-
## Core Capabilities
|
|
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|
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|
|
79
|
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### 1. Quantum Circuit Construction
|
|
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|
-
|
|
81
|
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Build circuits with gates, measurements, and state preparation. See `references/quantum_circuits.md` for:
|
|
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- Single and multi-qubit gates
|
|
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|
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- Controlled operations and conditional logic
|
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- Mid-circuit measurements and adaptive circuits
|
|
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- Various measurement types (expectation, probability, samples)
|
|
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|
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- Circuit inspection and debugging
|
|
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|
-
|
|
88
|
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### 2. Quantum Machine Learning
|
|
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|
-
|
|
90
|
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Create hybrid quantum-classical models. See `references/quantum_ml.md` for:
|
|
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- Integration with PyTorch and JAX
|
|
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- Quantum neural networks and variational classifiers
|
|
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- Data encoding strategies (angle, amplitude, basis, IQP)
|
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- Training hybrid models with backpropagation
|
|
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|
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- Transfer learning with quantum circuits
|
|
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|
-
|
|
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|
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### 3. Quantum Chemistry
|
|
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|
-
|
|
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|
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Simulate molecules and compute ground state energies. See `references/quantum_chemistry.md` for:
|
|
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- Molecular Hamiltonian generation
|
|
101
|
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- Variational Quantum Eigensolver (VQE)
|
|
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- UCCSD ansatz for chemistry
|
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- Geometry optimization and dissociation curves
|
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- Molecular property calculations
|
|
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|
|
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### 4. Device Management
|
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|
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Execute on simulators or quantum hardware. See `references/devices_backends.md` for:
|
|
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- Built-in simulators (default.qubit, lightning.qubit, default.mixed)
|
|
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- Hardware plugins (IBM, Amazon Braket, Google, Rigetti, IonQ)
|
|
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|
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- Device selection and configuration
|
|
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- Performance optimization and caching
|
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- GPU acceleration and JIT compilation
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|
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### 5. Optimization
|
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|
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Train quantum circuits with various optimizers. See `references/optimization.md` for:
|
|
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- Built-in optimizers (Adam, gradient descent, momentum, RMSProp)
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- Gradient computation methods (backprop, parameter-shift, adjoint)
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- Variational algorithms (VQE, QAOA)
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- Training strategies (learning rate schedules, mini-batches)
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- Handling barren plateaus and local minima
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|
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### 6. Advanced Features
|
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|
-
|
|
126
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Leverage templates, transforms, and compilation. See `references/advanced_features.md` for:
|
|
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|
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- Circuit templates and layers
|
|
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|
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- Transforms and circuit optimization
|
|
129
|
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- Pulse-level programming
|
|
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|
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- Catalyst JIT compilation
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- Noise models and error mitigation
|
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- Resource estimation
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|
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134
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## Common Workflows
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|
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|
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|
|
136
|
-
### Train a Variational Classifier
|
|
137
|
-
|
|
138
|
-
```python
|
|
139
|
-
# 1. Define ansatz
|
|
140
|
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@qml.qnode(dev)
|
|
141
|
-
def classifier(x, weights):
|
|
142
|
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# Encode data
|
|
143
|
-
qml.AngleEmbedding(x, wires=range(4))
|
|
144
|
-
|
|
145
|
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# Variational layers
|
|
146
|
-
qml.StronglyEntanglingLayers(weights, wires=range(4))
|
|
147
|
-
|
|
148
|
-
return qml.expval(qml.PauliZ(0))
|
|
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|
-
|
|
150
|
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# 2. Train
|
|
151
|
-
opt = qml.AdamOptimizer(stepsize=0.01)
|
|
152
|
-
weights = np.random.random((3, 4, 3)) # 3 layers, 4 wires
|
|
153
|
-
|
|
154
|
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for epoch in range(100):
|
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155
|
-
for x, y in zip(X_train, y_train):
|
|
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|
-
weights = opt.step(lambda w: (classifier(x, w) - y)**2, weights)
|
|
157
|
-
```
|
|
158
|
-
|
|
159
|
-
### Run VQE for Molecular Ground State
|
|
160
|
-
|
|
161
|
-
```python
|
|
162
|
-
from pennylane import qchem
|
|
163
|
-
|
|
164
|
-
# 1. Build Hamiltonian
|
|
165
|
-
symbols = ['H', 'H']
|
|
166
|
-
geometry = np.array([[0.0, 0.0, -0.66140414], [0.0, 0.0, 0.66140414]])
|
|
167
|
-
molecule = qchem.Molecule(symbols, geometry)
|
|
168
|
-
H, n_qubits = qchem.molecular_hamiltonian(molecule)
|
|
169
|
-
hf_state = qchem.hf_state(electrons=2, orbitals=n_qubits)
|
|
170
|
-
singles, doubles = qchem.excitations(electrons=2, orbitals=n_qubits)
|
|
171
|
-
s_wires, d_wires = qchem.excitations_to_wires(singles, doubles)
|
|
172
|
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# 2. Define ansatz
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@qml.qnode(dev)
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175
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def vqe_circuit(params):
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176
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qml.BasisState(hf_state, wires=range(n_qubits))
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177
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qml.UCCSD(params, wires=range(n_qubits), s_wires=s_wires, d_wires=d_wires)
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178
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return qml.expval(H)
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179
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-
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180
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# 3. Optimize
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181
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opt = qml.AdamOptimizer(stepsize=0.1)
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182
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params = np.zeros(len(singles) + len(doubles), requires_grad=True)
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183
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-
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184
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for i in range(100):
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185
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params, energy = opt.step_and_cost(vqe_circuit, params)
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186
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print(f"Step {i}: Energy = {energy:.6f} Ha")
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187
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```
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188
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-
|
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189
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### Switch Between Devices
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-
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```python
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|
192
|
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# Same circuit, different backends
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193
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circuit_def = lambda dev: qml.qnode(dev)(circuit_function)
|
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194
|
-
|
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195
|
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# Test on simulator
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|
196
|
-
dev_sim = qml.device('default.qubit', wires=4)
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|
197
|
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result_sim = circuit_def(dev_sim)(params)
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|
198
|
-
|
|
199
|
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# Run on quantum hardware
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|
200
|
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from qiskit_ibm_runtime import QiskitRuntimeService
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|
201
|
-
|
|
202
|
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service = QiskitRuntimeService()
|
|
203
|
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backend = service.least_busy(operational=True, simulator=False, min_num_qubits=4)
|
|
204
|
-
dev_hw = qml.device('qiskit.remote', wires=backend.num_qubits, backend=backend)
|
|
205
|
-
result_hw = circuit_def(dev_hw)(params)
|
|
206
|
-
```
|
|
207
|
-
|
|
208
|
-
## Detailed Documentation
|
|
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|
-
|
|
210
|
-
For comprehensive coverage of specific topics, consult the reference files:
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|
211
|
-
|
|
212
|
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- **Getting started**: `references/getting_started.md` - Installation, basic concepts, first steps
|
|
213
|
-
- **Quantum circuits**: `references/quantum_circuits.md` - Gates, measurements, circuit patterns
|
|
214
|
-
- **Quantum ML**: `references/quantum_ml.md` - Hybrid models, framework integration, QNNs
|
|
215
|
-
- **Quantum chemistry**: `references/quantum_chemistry.md` - VQE, molecular Hamiltonians, chemistry workflows
|
|
216
|
-
- **Devices**: `references/devices_backends.md` - Simulators, hardware plugins, device configuration
|
|
217
|
-
- **Optimization**: `references/optimization.md` - Optimizers, gradients, variational algorithms
|
|
218
|
-
- **Advanced**: `references/advanced_features.md` - Templates, transforms, JIT compilation, noise
|
|
219
|
-
|
|
220
|
-
## Best Practices
|
|
221
|
-
|
|
222
|
-
1. **Start with simulators** - Test on `default.qubit` before deploying to hardware
|
|
223
|
-
2. **Use parameter-shift for hardware** - Backpropagation only works on simulators
|
|
224
|
-
3. **Choose appropriate encodings** - Match data encoding to problem structure
|
|
225
|
-
4. **Initialize carefully** - Use small random values to avoid barren plateaus
|
|
226
|
-
5. **Monitor gradients** - Check for vanishing gradients in deep circuits
|
|
227
|
-
6. **Cache devices** - Reuse device objects to reduce initialization overhead
|
|
228
|
-
7. **Profile circuits** - Use `qml.specs()` to analyze circuit complexity
|
|
229
|
-
8. **Test locally** - Validate on simulators before submitting to hardware
|
|
230
|
-
9. **Use templates** - Leverage built-in templates for common circuit patterns
|
|
231
|
-
10. **Compile when possible** - Use Catalyst JIT for performance-critical code
|
|
232
|
-
|
|
233
|
-
## Resources
|
|
234
|
-
|
|
235
|
-
- Official documentation: https://docs.pennylane.ai
|
|
236
|
-
- Codebook (tutorials): https://pennylane.ai/codebook
|
|
237
|
-
- QML demonstrations: https://pennylane.ai/qml/demonstrations
|
|
238
|
-
- Community forum: https://discuss.pennylane.ai
|
|
239
|
-
- GitHub: https://github.com/PennyLaneAI/pennylane
|
|
240
|
-
|