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41 changes: 21 additions & 20 deletions examples/ml-multi-cloud/ml_multicloud_sample_store.yaml
Original file line number Diff line number Diff line change
@@ -1,28 +1,29 @@
# Copyright IBM Corporation 2025, 2026
# SPDX-License-Identifier: MIT
metadata:
name: "ml_multi_cloud"
description: "samplestore initialised with ml_multi_cloud data"
specification:
module:
moduleName: orchestrator.core.samplestore.sql
moduleClass: SQLSampleStore
copyFrom:
- module:
moduleClass: CSVSampleStore
moduleName: orchestrator.core.samplestore.csv
storageLocation:
path: 'ml_export.csv'
parameters:
generatorIdentifier: 'multi-cloud-ml'
identifierColumn: 'config'
constitutivePropertyColumns:
- cpu_family
- vcpu_size
- nodes
- provider
experiments:
- experimentIdentifier: 'benchmark_performance'
propertyMap:
wallClockRuntime: 'wallClockRuntime'
status: 'status'
- actuatorIdentifier: replay
constitutivePropertyMap:
- cpu_family
- vcpu_size
- nodes
- provider
experimentIdentifier: benchmark_performance
observedPropertyMap:
- wallClockRuntime
- status
generatorIdentifier: multi-cloud-ml
identifierColumn: config
storageLocation:
path: ml_export.csv
metadata:
description: samplestore initialised with ml_multi_cloud data
name: ml_multi_cloud
specification:
module:
moduleClass: SQLSampleStore
moduleName: orchestrator.core.samplestore.sql
Original file line number Diff line number Diff line change
@@ -1,22 +1,25 @@
# Copyright IBM Corporation 2025, 2026
# SPDX-License-Identifier: MIT
specification:
module:
moduleClass: SQLSampleStore
moduleName: orchestrator.model.sqlstore
copyFrom:
- module:
moduleClass: CSVSampleStore
storageLocation:
path: 'data/GM_Comparison/MolGX/Sample_0/PFAS_MolGX_test_SHORT_v0.csv'
moduleName: orchestrator.core.samplestore.csv
parameters:
generatorIdentifier: 'gt4sd-pfas-molgx-model-one'
identifierColumn: 'smiles'
constitutivePropertyColumns: ['smiles']
experiments:
- experimentIdentifier: 'molgx-toxicity-inference-experiment'
propertyMap:
pka: "Real_pKa (-0.83, 10.58)"
logws: "Real_LogWS (-6.19, 1.13)"
"biodegradation halflife": "Real_BioDeg (0.47, 2.66)"
ld50: "Real_LD50 (3.9, 7543.0)"
- actuatorIdentifier: replay
constitutivePropertyMap:
- smiles
experimentIdentifier: molgx-toxicity-inference-experiment
observedPropertyMap:
biodegradation halflife: Real_BioDeg (0.47, 2.66)
ld50: Real_LD50 (3.9, 7543.0)
logws: Real_LogWS (-6.19, 1.13)
pka: Real_pKa (-0.83, 10.58)
generatorIdentifier: gt4sd-pfas-molgx-model-one
identifierColumn: smiles
storageLocation:
path: data/GM_Comparison/MolGX/Sample_0/PFAS_MolGX_test_SHORT_v0.csv
specification:
module:
moduleClass: SQLSampleStore
moduleName: orchestrator.core.samplestore.sql
63 changes: 39 additions & 24 deletions tests/resources/samplestore/sample_store_resource.json
Original file line number Diff line number Diff line change
@@ -1,45 +1,60 @@
{
"kind": "samplestore",
"created": "2026-02-25T06:07:13.737897Z",
"config": {
"specification": {
"module": {
"moduleName": "orchestrator.core.samplestore.sql",
"moduleClass": "SQLSampleStore"
},
"parameters": {
"identifier": "18ced1"
}
},
"copyFrom": [
{
"module": {
"moduleName": "orchestrator.core.samplestore.csv",
"modulePath": ".",
"moduleType": "sample_store",
"moduleClass": "CSVSampleStore"
},
"parameters": {
"experiments": [
{
"propertyMap": { "wallClockRuntime": "wallClockRuntime" },
"experimentIdentifier": "benchmark_performance"
"experimentIdentifier": "benchmark_performance",
"actuatorIdentifier": "replay",
"observedPropertyMap": [
"wallClockRuntime",
"status"
],
"constitutivePropertyMap": [
"cpu_family",
"vcpu_size",
"nodes",
"provider"
]
}
],
"constitutivePropertyColumns": ["cpu_family", "vcpu_size", "nodes", "provider"],
"identifierColumn": "config",
"generatorIdentifier": "multi-cloud-ml"
"generatorIdentifier": "multi-cloud-ml",
"identifierColumn": "config"
},
"storageLocation": {
"path": "examples/ml-multi-cloud/ml_export.csv",
"scheme": "file"
"path": "ml_export.csv"
}
}
],
"specification": {
"module": {
"moduleName": "orchestrator.core.samplestore.sql",
"modulePath": ".",
"moduleType": "sample_store",
"moduleClass": "SQLSampleStore"
},
"parameters": { "identifier": "4847c1" },
"storageLocation": {}
"metadata": {
"name": "ml_multi_cloud",
"description": "samplestore initialised with ml_multi_cloud data"
}
},
"status": [],
"created": "2024-11-13T10:26:37.090387Z",
"version": "v2",
"metadata": {},
"identifier": "4847c1"
"identifier": "18ced1",
"status": [
{
"recorded_at": "2026-02-25T06:07:13.737910Z",
"event": "created"
},
{
"recorded_at": "2026-02-25T06:07:13.751199Z",
"event": "added"
}
]
}
20 changes: 10 additions & 10 deletions website/docs/actuators/replay.md
Original file line number Diff line number Diff line change
Expand Up @@ -39,27 +39,27 @@ The relevant fields are:
- `storageLocation`: This is the path the CSV file
- `parameters.identifierColumn`: This is the column in the CSV, if any, to use
as the identifier of the created entities.
- `parameters.constitutivePropertyColumns`: This is a list of the columns in the
CSV file that define the constitutive properties of the entities
- `parameters.constitutivePropertyMap`: This is a list of the columns in the CSV
file that define the constitutive properties of the entities
- `experiments`: This section defines the experiments that were used to generate
the data in the CSV file
- `experiments.experimentIdentifier`: This is the name for the experiment in
ado
- `experiments.propertyMap`: This is a dictionary mapping the names of the
properties experiment as they will appear in `ado` to column names in the
CSV
- `experiments.observedPropertyMap`: This is a dictionary mapping the names of
the properties experiment as they will appear in `ado` to column names in
the CSV

The above YAML says to associate the data in the columns `wallClockRuntime` and
`status` with an experiment 'benchmark_performance' that measures properties
with the same name.

The `propertyMap` field allows you to handle column headers had names that are
not suitable for names of properties. For example if there was a column with
measurements on a molecule called `Real_pKa (-0.83, 10.58)`, you might want to
associate this with a property called `pka` instead:
The `observedPropertyMap` field allows you to handle column headers had names
that are not suitable for names of properties. For example if there was a column
with measurements on a molecule called `Real_pKa (-0.83, 10.58)`, you might want
to associate this with a property called `pka` instead:

```yaml
propertyMap:
observedPropertyMap:
pka: "Real_pKa (-0.83, 10.58)"
```
Expand Down