SAR Interpretability & Uncertainty Estimation — Hands-on

Learn how to move beyond black box scores and turn QSAR and ML models into transparent, uncertainty aware decision tools. This module focuses on SAR visualization, model interpretability techniques, uncertainty and calibration checks and applicability domain thinking so that project teams can read model outputs with the right level of trust.

SAR Interpretability & Uncertainty Estimation

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Session Index

Session 1 — SAR Maps, Features & Visual Analytics Session 2 — Model Interpretability & Explanations Session 3 — Uncertainty, Calibration & Applicability Domain Session 4 — Mini Capstone: SAR Story & Model Card

Session 1

Fee: Rs 8800

SAR Maps, Features & Visual Analytics

SAR basics and how chemists read structure activity

series, matched pairs and cores activity cliffs and smooth regions connecting SAR to model thinking

Feature spaces underlying QSAR and ML models

descriptors, fingerprints and learned features correlations and redundancy linking features to chemical changes

Visual SAR analytics and simple maps

activity landscapes and similarity maps property vs activity plots annotated series and scaffold trees

Session 2

Fee: Rs 11800

Model Interpretability & Explanations

Global and local interpretability concepts

feature importance and ranking views partial dependence like plots local explanations for single compounds

Practical use of explanation tools

SHAP style attributions LIME and surrogate models ideas substructure level highlight maps

Connecting explanations to chemistry sense checks

consistency with known SAR spotting artifacts and shortcuts communicating model stories to chemists

Session 3

Fee: Rs 14800

Uncertainty, Calibration & Applicability Domain

Sources and types of uncertainty in QSAR models

data, model and noise driven uncertainty aleatoric vs epistemic distinctions implications for project decisions

Practical uncertainty and calibration tools

variance across ensembles or folds reliability diagrams and calibration curves prediction intervals at a simple level

Applicability domain and when not to trust the model

distance and density based AD concepts flagging out of domain compounds simple traffic light risk categories

Session 4

Fee: Rs 18800

Mini Capstone: SAR Story & Model Card

Choosing a QSAR or ML model to document

Theory + Practical

Building an interpretable SAR and uncertainty story

key features and SAR patterns explanation plots and example compounds uncertainty and AD flags for use cases

Deliverables: model card and chemist facing summary

model card style document figures for SAR and uncertainty one to two slide summary for project teams

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SAR Interpretability & Uncertainty Estimation Training | Explainable QSAR & Model Risk

SAR Interpretability & Uncertainty Estimation — Hands-on