Datasets:

ClarusC64
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nano-syn-nanoparticle-surface-ligand-decoupling-v0.1

id string	material_system string	ligand_type string	ligand_density_nm2 float64	zeta_potential_mV int64	hydrodynamic_diameter_nm int64	aggregation_rate_per_hr float64	in_vitro_binding_efficiency float64	stability_window_hr int64	ligand_coherence_score float64	decoupling_flag int64	decoupling_type string	targeting_failure_probability float64	aggregation_risk float64	restabilization_actions string	notes string	constraints string	gold_checklist string
NSLD-001	AuNP-PEG-targeted	PEG-thiol	0.85	-28	42	0.01	0.86	48	0.92	0	none	0.1	0.12	none	stable coupling	<=280 words	coherence+flag+type+risk+actions
NSLD-002	AuNP-PEG-targeted	PEG-thiol	0.7	-24	45	0.03	0.78	36	0.84	0	none	0.18	0.22	tighten wash; verify ligand assay	minor drift	<=280 words	coherence+flag+type+risk+actions
NSLD-003	LNP-siRNA	ionizable lipid mix	0.62	-18	68	0.06	0.72	24	0.7	1	charge-decoupling	0.42	0.48	adjust pH; re-dose ligand; add stabilizer	zeta drift drives agg	<=280 words	coherence+flag+type+risk+actions
NSLD-004	Polymer NP-antibody	maleimide linker	0.58	-14	90	0.08	0.55	18	0.62	1	binding-decoupling	0.66	0.52	reconjugate; block free sites; repeat binding assay	binding collapse	<=280 words	coherence+flag+type+risk+actions
NSLD-005	AuNP-peptide	peptide-thiol	0.5	-10	55	0.1	0.48	12	0.55	1	aggregation-decoupling	0.72	0.7	increase ligand density; add surfactant; lower ionic strength	aggregation onset	<=280 words	coherence+flag+type+risk+actions
NSLD-006	LNP-mRNA	ionizable lipid mix	0.46	-8	110	0.14	0.4	8	0.44	1	multi-decoupling	0.82	0.8	halt batch; reformulate; re-characterize surface	collapse	<=280 words	coherence+flag+type+risk+actions

Goal

Detect ligand decoupling.

This is the failure mode where:

Ligand metrics
stop predicting
functional stability and targeting.

A batch can look acceptable
by ligand density alone
while zeta potential, size, and binding
drift into failure.

Inputs

ligand density
zeta potential
hydrodynamic diameter
aggregation rate
in vitro binding efficiency
stability window

Required outputs

ligand_coherence_score
decoupling_flag
decoupling_type
targeting_failure_probability
aggregation_risk
restabilization_actions

Decoupling types

charge-decoupling
zeta potential shifts break stability
binding-decoupling
binding collapses despite acceptable ligand counts
aggregation-decoupling
aggregation rises while ligand metrics look stable
multi-decoupling
multiple failure surfaces at once

Use cases

nanoparticle synthesis QA
ligand functionalization monitoring
drug delivery stability checks
targeted nanoparticle validation

Evaluation

The scorer checks:

presence of all required outputs
risks expressed as 0 to 1 floats
decoupling flag expressed as 0 or 1
a named decoupling type

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