Physics-Informed Machine Learning Framework for Virtual Screening and Multi-Objective Optimization of Polymer Nanocomposites with Tailored Multifunctional Properties
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Bibliographic record
Abstract
The rational design of polymer nanocomposites with tailored multifunctional properties remains challenging due to complex multi-scale physics and the limitations of traditional empirical approaches, which cannot adequately capture the combinatorial interactions between polymer matrices, nanofillers, and processing conditions. We present a new computational framework for cost-effective virtual screening and optimization of polymer nanocomposites with physically consistent prediction in this series. In a physics-informed neural network, we suggest a combination of the quantum mechanical response, as well as standard molecular dynamics and thermodynamic data. (1) Physics-aware loss functions that incorporate conservation policies and thermodynamic constraints; (2) multiscale descriptor integration of quantum to macroscales; (3) ensemble learning is supplemented by tools to distinguish epistemic and aleatoric uncertainty; and (4) NSGA-III assisted multi-objective optimization coupled with adaptive reference point generation. The neural network architecture consists of multi-branch pathways with 5 hidden layers (256, 512, 512, 256, 128 neurons) using Leaky ReLU activation functions, trained on 23,847 polymer nanocomposite formulations using Adam optimizer (learning rate: 0.001, batch size: 64) with cosine annealing scheduling. The framework achieves prediction accuracies of R² > 0.94 for mechanical properties, R² > 0.91 for thermal characteristics, and R² > 0.88 for electrical conductivity, representing 15-25% improvements over conventional machine learning methods. Virtual screening of 3.2 million candidate formulations identified 1,847 compositions with superior performance. Our NSGA-III optimization identifies Pareto-optimal solutions with 34% higher multifunctional performance than conventional approaches, while reducing experimental validation requirements by 82%. Experimental validation of 127 compositions confirms 89% prediction accuracy within confidence intervals (95% confidence intervals: ±8.3% for mechanical, ±9.1% for thermal, ±11.2% for electrical properties). The present physics-informed machine learning approach enables computational materials design with accounting for the most relevant physical laws and data-driven techniques to discover optimal high-performance polymer nanocomposites yet offers a robust uncertainty quantification to inform risk-conscious design decisions.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.002 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.002 | 0.003 |
| Science and technology studies | 0.001 | 0.005 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it