Home▸AI & Machine Learning▸AI Discovery Engine: Active-Learning Molecule & Materials Screening

🔬 AI Discovery Engine: Active-Learning Molecule & Materials Screening

AI & Machine Learning3DModerate60 FPS

Details

CategoryAI & Machine Learning

RenderingThree.js · WebGL

DifficultyModerate

Target FPS60

ControlsModel learning rate slider (0.10-0.80) sets how strongly each evaluation shifts the surrogate model's belief toward the true value; exploration bias slider κ (0-6.0) sets how much the AI screening agent favors uncertain candidates over already-promising ones; re-validation decay slider (0-0.6%/s) sets how fast an unchecked candidate's confidence drifts back toward uncertain; screening rate slider (0.3-5.0/s) sets how many candidates the agent evaluates per second; Reveal true landscape button toggles between the model's predicted scores and the hidden ground truth.

Three.jsActive learningBayesian optimizationAI for scienceInstancedMesh

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⚙ Under the hood

Watch an AI surrogate model screen candidate molecules and materials on a hidden stability landscape, balancing exploration and exploitation with an upper-confidence-bound acquisition function. Tune the model learning rate, exploration bias, re-validation decay and screening rate to see how active learning accelerates real discoveries — the mechanic behind AlphaFold-style structure prediction and AI-driven materials science.

Three.jsActive learningBayesian optimizationAI for scienceInstancedMesh

3D · Three.js / WebGL renderer · 60 FPS target · runs fully client-side, no install