Trustworthy Machine Learning and Mathematical Modelling for Lithium-Ion Battery State-of-Health Estimation
Abstract
1. Introduction
2. Mathematical Formulations of Battery Health Learning
2.1. Notation, Inputs, and Targets
2.2. SOH Estimation as Supervised Regression
2.3. Sequence-Learning Formulations
2.4. Multi-Task and Weakly Physics-Guided Formulations
2.5. Sources of Statistical Difficulty
2.6. Evaluation Metrics and Validation Protocols
2.7. Why Reported Performance Can Be Misleading
3. Data Representations and Learning Models
3.1. Benchmark Datasets and Label Definitions
3.2. Feature-Based Representations and Compatible Models
3.3. Sequence Representations and Compatible Models
3.4. Transfer, Adaptation, and Physics-Guided Approaches
4. Robustness, Uncertainty, and Trustworthiness
4.1. Domain Shift and Out-of-Distribution Generalisation
4.2. Uncertainty Quantification
4.3. Calibration, Sharpness, and Decision Usefulness
4.4. Interpretability and Physical Plausibility
4.5. Failure Modes in Battery Machine Learning
4.6. Defining Trustworthy SOH Estimation
5. Synthesis, Guidelines, and Open Problems
5.1. Cross-Study Comparison
5.2. Recommended Benchmark Design
5.3. Reporting Checklist for Future Papers
5.4. Method Selection Under Realistic Constraints
5.5. Open Problems and Future Directions
6. Conclusions
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
Abbreviations
| APE | Absolute percentage error |
| BMS | Battery management system |
| CNN | Convolutional neural network |
| DA | Domain adaptation |
| DCNN | Deep convolutional neural network |
| DTV | Differential thermal voltammetry |
| DV | Differential voltage |
| ECE | Expected calibration error |
| EIS | Electrochemical impedance spectroscopy |
| EL | Ensemble learning |
| EoL/EOL | End of life |
| ETL | Ensemble transfer learning |
| GPR | Gaussian process regression |
| GRU | Gated recurrent unit |
| IC | Incremental capacity |
| LOCO | Leave-one-condition-out |
| LSTM | Long short-term memory |
| MAE | Mean absolute error |
| MAPE | Mean absolute percentage error |
| MATR | Matrix dataset/MIT–Stanford ageing dataset family |
| MC dropout | Monte Carlo dropout |
| ML | Machine learning |
| MMD | Maximum mean discrepancy |
| PICP | Prediction interval coverage probability |
| PINAW | Prediction interval normalised average width |
| RF | Random forest |
| RMSE | Root mean squared error |
| RUL | Remaining useful life |
| SOC | State of charge |
| SOH | State of Health |
| SVR | Support vector regression |
| TL | Transfer learning |
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| Protocol | Description | Tests for | Rigour |
|---|---|---|---|
| Random split | Cycles from all cells are mixed and split at random | Interpolation only | Lowest |
| Temporal split | Train on early cycles and test on later cycles from the same cell | Within-cell extrapolation in time | Low–Medium |
| Leave-one-cell-out | Train on N − 1 cells and test on a held-out cell | Cell-to-cell generalisation | Medium |
| Cross-condition | Train and test under different temperatures or duty cycles | Covariate-shift robustness | High |
| Cross-dataset | Train on dataset A and test on dataset B | Dataset-shift robustness | High |
| Leave-one-condition-out | Train on all but one operating regime and test on the held-out regime | Distributional robustness | Highest |
| Richardson et al. (2017) [50] SOH forecasting/RUL | Protocol Type: Same-cell temporal forecasting: train on capacity data up to the current cycle and forecast the remainder; evaluated across multiple training proportions rather than a single arbitrary split. |
| Reported Error: Uses two RMSE-based measures over multiple forecasting horizons: for capacity-trajectory error and for end-of-life prediction error. In the multi-output example, one two-output model gives whereas a weaker-correlated two-output model gives | |
| What It Shows: Rigorous horizon-based same-cell forecasting is stronger than a single arbitrary split, but it is still not a cross-cell robustness test. | |
| Shen et al. (2020) [41] Capacity/SOH estimation | Protocol Type: Cell-wise five-fold cross-validation: whole cells held out for testing; each fold uses 4 test cells from a 20-cell target dataset. |
| Reported Error: Test RMSE = 1.503% for DCNN-ETL; comparators: RF 3.528%, GP 3.300%, DCNN 2.616%, DCNN-TL 2.095%, DCNN-EL 3.680%. | |
| What It Shows: Strong example of cross-cell evaluation with whole-cell separation; better than random sample splitting because full cells are held out. | |
| Lanubile et al. (2024) [38] SOH/capacity estimation | Protocol Type: Leave-one-cell-out in Scenario 2: train on all cells except the test cell, then test on the held-out cell. |
| Reported Error: With energy-based features, absolute percentage error is below 1.5% in Scenario 2; even Scenario 1 remains below 2.5% on the other four cells. | |
| What It Shows: Useful evidence that physically meaningful features can generalise across held-out cells, though still within a small-cell study. | |
| Greenbank and Howey (2021) [67] Capacity trajectory/knee point/EOL | Protocol Type: Cell-wise repeated holdout with cross-validation: training and test cells fully separated, repeated 20 times. |
| Reported Error: In the representative 5-feature setting: median RMSEQ = 0.83%, median EOL error = 1.3%, median knee-point error = 2.6%; 95% of profiles had RMSEQ < 3.1%. | |
| What It Shows: A good example of stringent cell separation: low capacity error is still possible, but harder downstream targets, such as the knee point, degrade more. | |
| Paulson et al. (2022) [70] Early lifetime prediction | Protocol Type: Leave-one-condition-out: one cathode chemistry held out entirely as unseen during the outer loop. |
| Reported Error: For 100-cycle features: MAE = 78 cycles when all cathodes are represented in training, but unseen-chemistry performance degrades strongly; for the unseen-cathode set, overall errors reach MAE = 230/191 cycles and RMSE = 297/286 cycles for ExtraTrees/NuSVR, respectively. | |
| What It Shows: A direct demonstration that a distributional shift to unseen chemistry can substantially degrade performance. | |
| Zhang et al. (2025) [57] Early lifetime prediction | Protocol Type: Cross-dataset/broad multi-condition evaluation across MATR-1, MATR-2, HUST, MIX-100, and MIX-20. |
| Reported Error: BatLiNet reduces the RMSE of the best baseline by 36.5%, 6.8%, 20.1%, 27.4%, and 40.1% across the five datasets; it also reduces the average MAPE by up to 40% relative to its single-cell CNN counterpart. However, MIX-100 and MIX-20 are explicitly reported as harder than narrower datasets such as MATR-1 and MATR-2. | |
| What It Shows: Strong evidence that broad-condition evaluation is materially harder than restricted-condition evaluation, even for a strong model. |
| Model Family | Usual SOH Use | Uncertainty Mechanism | Calibration and Interval Issue | Robustness Under Shift | Recommended Reporting |
|---|---|---|---|---|---|
| Linear/Ridge/Elastic Net [76,94] | Feature-based point regression with transparent coefficients | Usually point prediction; uncertainty requires an explicit residual model, Bayesian variant, or post hoc interval method | Interpretability does not imply calibrated uncertainty; residual variance and interval coverage should be checked when intervals are reported | Depends strongly on whether engineered features remain stable across cells and operating conditions | MAE/RMSE, residual analysis, interval coverage and width if uncertainty is claimed |
| SVR/GPR [77,78] | Nonlinear regression on engineered features | GPR provides predictive mean and variance natively; SVR usually requires additional interval construction | GPR variance depends on kernel, noise model, and training-domain coverage; empirical coverage and interval sharpness are still required | Kernel assumptions may become unreliable under new cells, temperatures, chemistries, or cycling protocols | Point error, empirical coverage, interval width, and cross-cell or cross-condition results |
| Tree Ensemble [79] | Nonlinear regression on structured feature vectors | Tree or ensemble disagreement can be used as a heuristic uncertainty signal; quantile, ensemble, or conformal methods may be added | Ensemble spread alone does not guarantee calibrated prediction intervals | May perform well on structured data but can still overfit dataset-specific feature distributions | Point error, coverage, sharpness, and validation under held-out cells or conditions |
| CNN (1D) [81,95] | Learned local temporal patterns from voltage, current, or temperature segments | Usually deterministic; uncertainty is commonly added through MC dropout, ensembles, quantile loss, or conformal calibration | Added intervals require explicit calibration checks; low point error does not imply reliable uncertainty | Sensitive to waveform changes caused by SOC window, temperature, current profile, or preprocessing | Point error, uncertainty coverage, interval width, calibration, and shifted-condition testing |
| LSTM/GRU [83] | Sequential degradation modelling within or across cycles | Usually deterministic; uncertainty requires MC dropout, ensembles, Bayesian variants, quantile objectives, or conformal methods | Hidden-state models may be overconfident if test trajectories differ from training trajectories | May encode protocol-specific temporal patterns and fail under changed ageing histories | Point error, calibration, coverage, sharpness, and held-out-cell/condition validation |
| Transformer [84] | Long-range sequence modelling using attention | Usually deterministic; attention weights are not uncertainty estimates | Predictive intervals require additional uncertainty methods and empirical calibration | Data requirements and shift sensitivity can be high when chemistries, protocols, or datasets change | Point error, uncertainty method, calibration results, and cross-dataset or cross-condition testing |
| Transfer Learning/DA [21,26,96] | Adaptation from source cells or conditions to limited target data | Uncertainty is inherited from the base model unless explicitly added | Representation alignment does not guarantee calibrated target-domain uncertainty | Can reduce source–target mismatch, but may fail when chemistry, sensing, or degradation mechanisms differ strongly | Source–target split details, target error, uncertainty coverage, interval width, and target-domain calibration |
| Physics-informed [91,92] | Data-driven prediction constrained by physical features, losses, or priors | Task-dependent; physical constraints improve plausibility but do not necessarily provide predictive distributions | Physical consistency is not equivalent to calibrated uncertainty | Robustness depends on whether the physical prior remains valid under the target operating condition | Point error, physical consistency checks, calibration, coverage, sharpness, and cross-condition validation |
| Validation Protocol | No. Studies | Reported MAE Range | Reported RMSE Range |
|---|---|---|---|
| Random split | 1 | 0.52–0.53% | 0.58–0.68% |
| Temporal split | 1 | 0.75–2.90% | 1.02–4.80% |
| Leave-one-cell-out | 3 | Not consistently reported | 0.83–1.50% |
| Cross-condition | 4 | 1.39–3.20% | 1.47–3.57% |
| Cross-dataset | 2 | 1.66–2.98% | 1.85–3.37% |
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Sohail, M.; Tanveer, M.; Kim, H.S. Trustworthy Machine Learning and Mathematical Modelling for Lithium-Ion Battery State-of-Health Estimation. Mathematics 2026, 14, 1879. https://doi.org/10.3390/math14111879
Sohail M, Tanveer M, Kim HS. Trustworthy Machine Learning and Mathematical Modelling for Lithium-Ion Battery State-of-Health Estimation. Mathematics. 2026; 14(11):1879. https://doi.org/10.3390/math14111879
Chicago/Turabian StyleSohail, Muhammad, Mohad Tanveer, and Heung Soo Kim. 2026. "Trustworthy Machine Learning and Mathematical Modelling for Lithium-Ion Battery State-of-Health Estimation" Mathematics 14, no. 11: 1879. https://doi.org/10.3390/math14111879
APA StyleSohail, M., Tanveer, M., & Kim, H. S. (2026). Trustworthy Machine Learning and Mathematical Modelling for Lithium-Ion Battery State-of-Health Estimation. Mathematics, 14(11), 1879. https://doi.org/10.3390/math14111879

