Convert calibration pulses, blank dosing experiments, and reaction heat-flow traces into auditable run metrics, replicate summaries, and protocol-level scale-up decisions.
From raw traces to an auditable decision
Every screening outcome must remain traceable to calibration, corrections, and protocol-level evidence.
Input 01Electrical pulsesheat-flow sensitivity
Input 02Blank dosingnon-reaction heat
Input 03Reaction runstime + feed + events
01Calibratepulse-derived sensitivity
→
02Correctbaseline + blank
→
03Summarizeruns + replicates
→
04Screendeclared criteria
ΔTadMTSRaccumulationpost-feed heatheat recovery
Derived metrics remain linked to the corrected trace and source protocol.
3 stagescalibration, correction, assessment
6 CSVstraceable tabular outputs
3 plotsheat flow and safety summaries
1 reportmethods and screening rationale
Workflow
Establish calibration
Derive heat-flow sensitivity from electrical pulses and quantify blank dosing heat.
Correct the time series
Apply baseline and blank corrections while retaining run, protocol, time, feed, and event provenance.
Derive thermal metrics
Integrate released heat and calculate reaction enthalpy, adiabatic rise, accumulation, MTSR, post-feed heat, and recovery.
Screen by protocol
Summarize replicates and map each decision and reason back to declared configuration criteria.
Convert calibration pulses, blank dosing experiments, and reaction heat-flow traces into auditable run metrics, replicate summaries, and protocol-level scale-up decisions.
From raw traces to an auditable decision
Every screening outcome must remain traceable to calibration, corrections, and protocol-level evidence.
Input 01Electrical pulsesheat-flow sensitivity
Input 02Blank dosingnon-reaction heat
Input 03Reaction runstime + feed + events
01Calibratepulse-derived sensitivity
→
02Correctbaseline + blank
→
03Summarizeruns + replicates
→
04Screendeclared criteria
ΔTadMTSRaccumulationpost-feed heatheat recovery
Derived metrics remain linked to the corrected trace and source protocol.
3 stagescalibration, correction, assessment
6 CSVstraceable tabular outputs
3 plotsheat flow and safety summaries
1 reportmethods and screening rationale
Workflow
Establish calibration
Derive heat-flow sensitivity from electrical pulses and quantify blank dosing heat.
Correct the time series
Apply baseline and blank corrections while retaining run, protocol, time, feed, and event provenance.
Derive thermal metrics
Integrate released heat and calculate reaction enthalpy, adiabatic rise, accumulation, MTSR, post-feed heat, and recovery.
Screen by protocol
Summarize replicates and map each decision and reason back to declared configuration criteria.
Turn a structured image experiment into reviewed segmentations, correctly paired migration rates, statistical comparisons, plots, and a reproducible report.
One control replicate across time. White closed contours were drawn by the experimenter and are part of the agent-visible input.
diff --git a/benchmarks/frontierchallenge/site/case-eis.html b/benchmarks/frontierchallenge/site/case-eis.html
index e56cf5c..0f2e3c4 100644
--- a/benchmarks/frontierchallenge/site/case-eis.html
+++ b/benchmarks/frontierchallenge/site/case-eis.html
@@ -1,4 +1,4 @@
-EIS equivalent-circuit analysis — FrontierChallenge
+EIS equivalent-circuit analysis — FrontierChallenge
FrontierChallenge: A scientific workflow benchmark
Fit prescribed circuit families, compare them with traceable metrics and residuals, and connect the frequency response to electrochemical processes without hiding uncertainty.
Two raw input traces before preprocessing, candidate-circuit fitting, or model selection.
diff --git a/benchmarks/frontierchallenge/site/case-gitt.html b/benchmarks/frontierchallenge/site/case-gitt.html
index ba3bfa8..39da037 100644
--- a/benchmarks/frontierchallenge/site/case-gitt.html
+++ b/benchmarks/frontierchallenge/site/case-gitt.html
@@ -1,4 +1,4 @@
-GITT diffusion analysis — FrontierChallenge
+GITT diffusion analysis — FrontierChallenge
FrontierChallenge: A scientific workflow benchmark
Resolve pulse, rest, and relaxation segments across hard-carbon cells, assess pulse quality from measured stability, and preserve SOC-dependent transport calculations in a checkable bundle.
A complete raw cell record showing the repeated voltage steps and relaxations before pulse segmentation, QC, or diffusion calculations.
diff --git a/benchmarks/frontierchallenge/site/case-lfa.html b/benchmarks/frontierchallenge/site/case-lfa.html
index ab546f0..a2ac8c4 100644
--- a/benchmarks/frontierchallenge/site/case-lfa.html
+++ b/benchmarks/frontierchallenge/site/case-lfa.html
@@ -1,4 +1,4 @@
-Laser-flash thermal analysis — FrontierChallenge
+Laser-flash thermal analysis — FrontierChallenge
FrontierChallenge: A scientific workflow benchmark
Reassemble shuffled temperature-rise traces, judge curve quality from their shapes, and carry accepted runs through thermal diffusivity, conductivity, and sample-level statistics.
One raw detector trace from each BN loading before ordering, baseline treatment, curve QC, or thermal-property calculations.
diff --git a/benchmarks/frontierchallenge/site/case-photoredox.html b/benchmarks/frontierchallenge/site/case-photoredox.html
index 638ddf5..4f6e9ef 100644
--- a/benchmarks/frontierchallenge/site/case-photoredox.html
+++ b/benchmarks/frontierchallenge/site/case-photoredox.html
@@ -1,4 +1,4 @@
-Photoredox photon balance — FrontierChallenge
+Photoredox photon balance — FrontierChallenge
FrontierChallenge: A scientific workflow benchmark
Connect ferrioxalate actinometry, LED emission, reaction absorbance, quantitative assays, dark controls, and an independent condition without mixing calibration, training, or validation roles.
Three raw pre-reaction LED spectra before dark correction, detector-response correction, spectral weighting, or photon-balance calculations.
diff --git a/benchmarks/frontierchallenge/site/case-qnmr.html b/benchmarks/frontierchallenge/site/case-qnmr.html
index 144676d..640a94d 100644
--- a/benchmarks/frontierchallenge/site/case-qnmr.html
+++ b/benchmarks/frontierchallenge/site/case-qnmr.html
@@ -1,4 +1,4 @@
-qNMR purity and spectral QC — FrontierChallenge
+qNMR purity and spectral QC — FrontierChallenge
FrontierChallenge: A scientific workflow benchmark
Reference, process, and integrate replicate ¹H NMR spectra while keeping quality-control decisions, batch summaries, and every reported purity value mutually consistent.
Four agent-visible replicate spectra before reference correction, baseline processing, integration, or anomaly decisions.
diff --git a/benchmarks/frontierchallenge/site/case-qpcr.html b/benchmarks/frontierchallenge/site/case-qpcr.html
index f09f684..4c33b23 100644
--- a/benchmarks/frontierchallenge/site/case-qpcr.html
+++ b/benchmarks/frontierchallenge/site/case-qpcr.html
@@ -1 +1 @@
-RT-qPCR primer design — FrontierChallenge
FrontierChallenge: A scientific workflow benchmark
Design one to three primer pairs while keeping junction logic, thermodynamics, offline paired specificity, coordinates, and the final recommendation mutually consistent.
Agent-visible input contract
The task supplies a synthetic target, explicit coordinate rules, locked thermodynamic conditions, and a fixed offline background panel.
Target structure
GeneXSynthetic cDNA / mRNAtarget.fasta · 350 bp
Exon 11–150J1150 | 151Exon 2151–350
Hard constraintForward primer spans J1 with at least 5 nt inside each exon; the reverse binding region remains entirely in exon 2.
Design one to three primer pairs while keeping junction logic, thermodynamics, offline paired specificity, coordinates, and the final recommendation mutually consistent.
Agent-visible input contract
The task supplies a synthetic target, explicit coordinate rules, locked thermodynamic conditions, and a fixed offline background panel.
Target structure
GeneXSynthetic cDNA / mRNAtarget.fasta · 350 bp
Exon 11–150J1150 | 151Exon 2151–350
Hard constraintForward primer spans J1 with at least 5 nt inside each exon; the reverse binding region remains entirely in exon 2.
Hydration free energy by thermodynamic integration
Execute a fixed alchemical protocol across aqueous and gas phases, preserve every AMBER-native artifact, and reconcile per-window evidence with the reported free energy.
Fixed TI contract
Two phases × two interaction legs, each resolved through the same nine declared windows.
Electrostaticvan der WaalsGas phase
9λ windows
9nonlinear windows
Water phase
9λ windows
9nonlinear windows
Per-path window schedule
λ start9 fixed pointsλ end
ABCG2 chargesno soft-core potentials
01Prepare systemscharges + topologies
→
02Run all windows4 paths × 9 logs
→
03Integratecomponent evidence
→
04Reconcile handoffJSON + plot + report
9Gaussian-quadrature windows
4phase × interaction paths
2electrostatic and vdW legs
AMBERnative evidence required
Workflow
Prepare the molecule
Apply ABCG2 atomic charges and construct charged-ligand and missing-parameter files.
Build both phases
Create water and gas endpoint topologies, then minimize and equilibrate each system.
Run all windows
Execute electrostatic and nonlinear van der Waals legs at every declared λ value.
Integrate and reconcile
Trace the component and total values back to the per-step DV/DL series in unedited output logs.
Hydration free energy by thermodynamic integration
Execute a fixed alchemical protocol across aqueous and gas phases, preserve every AMBER-native artifact, and reconcile per-window evidence with the reported free energy.
Fixed TI contract
Two phases × two interaction legs, each resolved through the same nine declared windows.
Electrostaticvan der WaalsGas phase
9λ windows
9nonlinear windows
Water phase
9λ windows
9nonlinear windows
Per-path window schedule
λ start9 fixed pointsλ end
ABCG2 chargesno soft-core potentials
01Prepare systemscharges + topologies
→
02Run all windows4 paths × 9 logs
→
03Integratecomponent evidence
→
04Reconcile handoffJSON + plot + report
9Gaussian-quadrature windows
4phase × interaction paths
2electrostatic and vdW legs
AMBERnative evidence required
Workflow
Prepare the molecule
Apply ABCG2 atomic charges and construct charged-ligand and missing-parameter files.
Build both phases
Create water and gas endpoint topologies, then minimize and equilibrate each system.
Run all windows
Execute electrostatic and nonlinear van der Waals legs at every declared λ value.
Integrate and reconcile
Trace the component and total values back to the per-step DV/DL series in unedited output logs.