Metals Advances ›› 2026, Vol. 48: 86-100.DOI: 10.1016/j.metadv.2026.07.001
• Review Article • Previous Articles
Tianhao Li, Zini Yan, Haoyang Xie, Ziyuan Rao*(
), Xiaoqin Zeng*(
)
Received:2026-02-05
Revised:2026-05-09
Accepted:2026-06-05
Online:2026-10-10
Published:2026-07-03
Contact:
*E-mail addresses: ziyuanrao@sjtu.edu.cn (Z. Rao),
xqzeng@sjtu.edu.cn (X. Zeng).
Tianhao Li, Zini Yan, Haoyang Xie, Ziyuan Rao, Xiaoqin Zeng. Data-driven design of lightweight alloys: A comprehensive review and a challenge[J]. Metals Advances, 2026, 48: 86-100.
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Fig. 2. (a) Equivalent representation of an RNN. Xi, Yi, and Zi represent the input vector, output vector, and hidden state at the i-th step, respectively. Over a sequence of inputs, an RNN can be represented as a series of identical neural network modules connected in sequence; (b) Schematic of the VAE network architecture. The latent variable zi captures the key information from the INPUT. The Decoder reconstructs an OUTPUT that closely matches the original INPUT from zi. The dimensionality of zi is typically much lower than that of the data, making VAEs applicable as a dimensionality reduction tool.
| Alloy type | Algorithm used | Data Type used | Prediction target | Prediction accuracy | Best result | |||||
|---|---|---|---|---|---|---|---|---|---|---|
| Composition | Processing parameter | Other | R2 | MAE | RMSE | |||||
| Al | GBDT [ | ✓ | ✓ | Physicochemical properties | HD | 0.940 | - | 7.27% | 195 HV | |
| CatBoost [ | ✓ | ✓ | Multiple physical properties | HD | 0.964 | 3.90% | 5.50% | - | ||
| XGB [ | ✓ | - | - | UTS | 0.820 | - | - | Identified clusters with UTS>750 MPa | ||
| XGB [ | - | - | Elemental properties | 0.790 | - | - | ||||
| EM1 [ | XGB ANN | - | XGB: elemental properties | 0.830 | - | - | ||||
| DNN [ | ✓ | ✓ | Thermodynamic calculation data | UTS | 0.820 | - | - | - | ||
| MOGA [ | ✓ | ✓ | - | YS | 0.960 | - | 36.3 MPa | UTS: 738 MPa; El: 7.5%; YS: 688 MPa | ||
| MORFR [ | ✓ | ✓ | - | El/YS/UTS | Forward prediction | 5.10% | - | |||
| - | Inverse composition design | 9% | - | |||||||
| - | Inverse process design: f1-microscore 0.703 | - | ||||||||
| MKEGO [ | ✓ | ✓ | - | UTS/El | - | - | - | UTS: 952 MPa | El: 6.3% | |
| DNN [ | ✓ | ✓ | - | Electrical conductivity | 0.8 | - | - | - | ||
| DNN [ | ✓ | ✓ | - | UTS | 0.82 | - | - | - | ||
| Ti | XGB [ | - | - | Crystal plasticity finite element simulation data | YS | 0.70 | 15.3 MPa | 19.2 MPa | - | - |
| RFR [ | - | - | Hardening rates | 0.62 | 0.81 GPa | 1.1 GPa | - | - | ||
| RFR [ | ✓ | ✓ | - | UTS | 0.986 | - | - | - | - | |
| - | El | 0.99 | - | - | - | - | ||||
| - | Hardness | 0.99 | - | - | - | - | ||||
| - | Interlamellar space | 0.981 | - | - | - | - | ||||
| ANN [ | ✓ | - | - | Beta transus temperature | 0.988 | 8.015 °C | 11.51 °C | - | - | |
| ANN [ | ✓ | - | Mechanical property | Volume fraction of α-phase (Vα) | 0.963 | - | - | - | - | |
| - | Average width of α-laths (Wα) | 0.97 | - | - | - | - | ||||
| - | Hardness | 0.984 | - | - | - | - | ||||
| - | YS | 0.958 | - | - | - | - | ||||
| XGB [ | ✓ | - | Test temperature | UTS | 0.94 | 42.93 MPa | 53.31 MPa | UTS: 600 °C 629 MPa | ||
| Mg | KNN [ | ✓ | ✓ | - | UTS | 0.96 | 4.60% | 5.95 MPa | - | - |
| - | YS | 0.95 | 7.60% | 10.7 MPa | - | - | ||||
| - | El | 0.89 | 15.70% | 22.7 MPa | - | - | ||||
| GBR [ | ✓ | ✓ | Elemental properties Thermodynamic parameters | UTS | 0.93 | - | - | - | - | |
| El | 0.71 | - | - | - | - | |||||
| YS | 0.8 | - | - | - | - | |||||
| Hardness | 0.86 | - | - | - | - | |||||
| XGB [ | Matrix type, reinforcement type, reinforcement content (wt%), heat treatment, mechanical working parameters | YS | 0.94 | 8.19 MPa | 10.42 MPa | Best prediction: 186.99 MPa | ||||
| ANN [ | ✓ | ✓ | Microstructure Test parameters | Hall-Petch slope | 0.8 | - | - | - | - | |
| ANN [ | ✓ | ✓ | - | YS | 0.97 | - | - | See | ||
| - | UTS | 0.96 | - | - | ||||||
| - | El | 0.95 | - | - | ||||||
| BO [ | ✓ | ✓ | - | UTS/El | - | - | - | UTS: 420-490 MPa | El: 12%-30% | |
| XGB [ | - | - | Geometric and chemical features extracted via Voronoi analysis | Hydrogen adsorption energy | - | 0.196 eV | - | Y3Mg | Mg2Ge | |
| LWHEA | GBDT [ | ✓ | ✓ | Phase structure | Accuracy: 91.66%; F1_Score: 0.8923 | - | - | |||
| XGB [ | ✓ | - | Liquidus temperature Solidus temperature | density | 0.995 | 0.60% | 0.60% | - | - | |
| GA-BPNN [ | ✓ | - | - | Hardness | 0.9352 | - | - | 5.88 g cm−3 | ||
| - | - | Density | 0.9955 | - | - | |||||
| EM2 [ | ✓ | ✓ | Phase structure | Hardness | 0.944 | 33.99 HV | 50.11 HV | 723.7 HV | ||
| SVM [ | ✓ | - | Thermodynamic and Electronic parameters Atomic size | Phase structure | Accuracy: 94.74% | See | ||||
| MLP [ | - | Hardness | 0.92 | <13 HV | - | |||||
Table 1. Current model accuracy and top results for light alloys.
| Alloy type | Algorithm used | Data Type used | Prediction target | Prediction accuracy | Best result | |||||
|---|---|---|---|---|---|---|---|---|---|---|
| Composition | Processing parameter | Other | R2 | MAE | RMSE | |||||
| Al | GBDT [ | ✓ | ✓ | Physicochemical properties | HD | 0.940 | - | 7.27% | 195 HV | |
| CatBoost [ | ✓ | ✓ | Multiple physical properties | HD | 0.964 | 3.90% | 5.50% | - | ||
| XGB [ | ✓ | - | - | UTS | 0.820 | - | - | Identified clusters with UTS>750 MPa | ||
| XGB [ | - | - | Elemental properties | 0.790 | - | - | ||||
| EM1 [ | XGB ANN | - | XGB: elemental properties | 0.830 | - | - | ||||
| DNN [ | ✓ | ✓ | Thermodynamic calculation data | UTS | 0.820 | - | - | - | ||
| MOGA [ | ✓ | ✓ | - | YS | 0.960 | - | 36.3 MPa | UTS: 738 MPa; El: 7.5%; YS: 688 MPa | ||
| MORFR [ | ✓ | ✓ | - | El/YS/UTS | Forward prediction | 5.10% | - | |||
| - | Inverse composition design | 9% | - | |||||||
| - | Inverse process design: f1-microscore 0.703 | - | ||||||||
| MKEGO [ | ✓ | ✓ | - | UTS/El | - | - | - | UTS: 952 MPa | El: 6.3% | |
| DNN [ | ✓ | ✓ | - | Electrical conductivity | 0.8 | - | - | - | ||
| DNN [ | ✓ | ✓ | - | UTS | 0.82 | - | - | - | ||
| Ti | XGB [ | - | - | Crystal plasticity finite element simulation data | YS | 0.70 | 15.3 MPa | 19.2 MPa | - | - |
| RFR [ | - | - | Hardening rates | 0.62 | 0.81 GPa | 1.1 GPa | - | - | ||
| RFR [ | ✓ | ✓ | - | UTS | 0.986 | - | - | - | - | |
| - | El | 0.99 | - | - | - | - | ||||
| - | Hardness | 0.99 | - | - | - | - | ||||
| - | Interlamellar space | 0.981 | - | - | - | - | ||||
| ANN [ | ✓ | - | - | Beta transus temperature | 0.988 | 8.015 °C | 11.51 °C | - | - | |
| ANN [ | ✓ | - | Mechanical property | Volume fraction of α-phase (Vα) | 0.963 | - | - | - | - | |
| - | Average width of α-laths (Wα) | 0.97 | - | - | - | - | ||||
| - | Hardness | 0.984 | - | - | - | - | ||||
| - | YS | 0.958 | - | - | - | - | ||||
| XGB [ | ✓ | - | Test temperature | UTS | 0.94 | 42.93 MPa | 53.31 MPa | UTS: 600 °C 629 MPa | ||
| Mg | KNN [ | ✓ | ✓ | - | UTS | 0.96 | 4.60% | 5.95 MPa | - | - |
| - | YS | 0.95 | 7.60% | 10.7 MPa | - | - | ||||
| - | El | 0.89 | 15.70% | 22.7 MPa | - | - | ||||
| GBR [ | ✓ | ✓ | Elemental properties Thermodynamic parameters | UTS | 0.93 | - | - | - | - | |
| El | 0.71 | - | - | - | - | |||||
| YS | 0.8 | - | - | - | - | |||||
| Hardness | 0.86 | - | - | - | - | |||||
| XGB [ | Matrix type, reinforcement type, reinforcement content (wt%), heat treatment, mechanical working parameters | YS | 0.94 | 8.19 MPa | 10.42 MPa | Best prediction: 186.99 MPa | ||||
| ANN [ | ✓ | ✓ | Microstructure Test parameters | Hall-Petch slope | 0.8 | - | - | - | - | |
| ANN [ | ✓ | ✓ | - | YS | 0.97 | - | - | See | ||
| - | UTS | 0.96 | - | - | ||||||
| - | El | 0.95 | - | - | ||||||
| BO [ | ✓ | ✓ | - | UTS/El | - | - | - | UTS: 420-490 MPa | El: 12%-30% | |
| XGB [ | - | - | Geometric and chemical features extracted via Voronoi analysis | Hydrogen adsorption energy | - | 0.196 eV | - | Y3Mg | Mg2Ge | |
| LWHEA | GBDT [ | ✓ | ✓ | Phase structure | Accuracy: 91.66%; F1_Score: 0.8923 | - | - | |||
| XGB [ | ✓ | - | Liquidus temperature Solidus temperature | density | 0.995 | 0.60% | 0.60% | - | - | |
| GA-BPNN [ | ✓ | - | - | Hardness | 0.9352 | - | - | 5.88 g cm−3 | ||
| - | - | Density | 0.9955 | - | - | |||||
| EM2 [ | ✓ | ✓ | Phase structure | Hardness | 0.944 | 33.99 HV | 50.11 HV | 723.7 HV | ||
| SVM [ | ✓ | - | Thermodynamic and Electronic parameters Atomic size | Phase structure | Accuracy: 94.74% | See | ||||
| MLP [ | - | Hardness | 0.92 | <13 HV | - | |||||
Fig. 6. Changes in the prediction accuracy of nanoindentation hardness before and after adding lamellar spacing as input: (a) before adding; (b) after adding [75].
| Alloy number | Experimental value | ||
|---|---|---|---|
| YTS (MPa) | UTS (MPa) | El (%) | |
| #1 | 204.9 | 399.2 | 18.4 |
| #2 | 239.0 | 338.6 | 19.6 |
| #3 | 118.6 | 206.7 | 56.9 |
| #4 | 204.3 | 311.5 | 29.9 |
Table 2. Four Mg alloys designed by RMLDM: #1-4 represent alloys designed for high strength, strength-toughness combination, super-high ductility, and balanced overall properties, respectively.
| Alloy number | Experimental value | ||
|---|---|---|---|
| YTS (MPa) | UTS (MPa) | El (%) | |
| #1 | 204.9 | 399.2 | 18.4 |
| #2 | 239.0 | 338.6 | 19.6 |
| #3 | 118.6 | 206.7 | 56.9 |
| #4 | 204.3 | 311.5 | 29.9 |
Fig. 7. The overall optimization framework structure of LLMs for solving phase diagram problems, with three essential optimization methods: prompt engineering, RAG, and fine-tuning. An example system prompt and the workflows for RAG and fine-tuning are illustrated [90].
Fig. 8. SEM of Al28Li35Mg15Zn10Cu12 alloys with different states: (a)-(f) SEM images correspond to the as-cast condition and samples annealed at 400 °C, 430 °C, 460 °C, 490 °C, and 520 °C for 24 h, respectively [94].
| No. | Composition (at.%) | Hardness (HV) | Density (g cm−3) | Epit (V/SCE) |
|---|---|---|---|---|
| A1 | 20Al28Nb20Ti4V20Cr8Mo | 593.8±2.7 | 6.42 | 2.032 |
| A2 | 14Al22Nb30Ti2V20Cr12Mo | 518.5±5.3 | 6.43 | 2.130 |
| A3 | 8Al22Nb34Ti4V20Cr12Mo | 507.4±4.1 | 6.53 | 2.565 |
Table 3. Composition, hardness, density, and pitting potential data of three LWHEAs.
| No. | Composition (at.%) | Hardness (HV) | Density (g cm−3) | Epit (V/SCE) |
|---|---|---|---|---|
| A1 | 20Al28Nb20Ti4V20Cr8Mo | 593.8±2.7 | 6.42 | 2.032 |
| A2 | 14Al22Nb30Ti2V20Cr12Mo | 518.5±5.3 | 6.43 | 2.130 |
| A3 | 8Al22Nb34Ti4V20Cr12Mo | 507.4±4.1 | 6.53 | 2.565 |
| Ref. | Author | Dataset size | Data source | Accessibility |
|---|---|---|---|---|
| Aluminum alloys | ||||
| [ | Bhat et al. | 1154 entries (933 complete) | Literature Experiments | Mendeley data: Barnard, Birbilis, "Aluminium alloy dataset for supervised learning" |
| [ | Masood Chaudry et al. | - | Literature | Supplementary information |
| [ | Jain et al. | - | Literature | - |
| [ | Kim et al. | 165 compositions | Literature | - |
| [ | Liang et al. | - | Literature Simulations | - |
| [ | Li et al. | 73+11 experimental | Experiments | In article+Supplementary: |
| [ | Hu et al. | 1150 entries | Literature | GitHub: |
| [ | Nikolić et al. | 23,456 images | Experiments | - |
| [ | Mery et al. | ∼2700 images (GDXray) | Experiments | GitHub: |
| Titanium alloys | ||||
| [ | McElfresh et al. | >2000 simulations | Simulations | Cannot be shared (technical limitations) |
| [ | Kwak et al. | - | Literature | - |
| [ | Niu et al. | ∼200 data points | Literature | - |
| [ | Zhang et al. | 144 DED samples | Experiments | - |
| [ | Fu et al. | 114 samples | Literature | Supplementary Tables S1, S2: |
| Magnesium alloys | ||||
| [ | Jain et al. | 389 entries | Literature | Upon request |
| [ | Dong et al. | 904 after cleaning | Literature | - |
| [ | Huang et al. | - | Literature | In article |
| [ | Guan et al. | 138 data points | Literature | - |
| [ | Mi et al. | 210 entries | Literature | Mendeley data: |
| [ | Ghorbani et al. | 916 unique Mg alloys | Literature | Code (Colab): with colab url but cannot open Data: Upon request |
| [ | Wang et al. | Iterative DFT active learning | Simulations | Dataset (1.33 GB): Google Drive Code: |
| [ | Yan et al. | ∼750,000 Thermo-calc entries | Simulations | Code: |
| Lightweight high-entropy alloys | ||||
| [ | Li et al. | 97 entries | Literature | Upon request |
| [ | Sharma et al. | - | Literature | Upon request |
| [ | Xue et al. | 225 compositions (thermodynamic) | Simulations | Upon request |
| [ | Gao et al. | 92 phase 22 hardness | Literature | Supplementary Table: |
| [ | Chen et al. | 739 entries | Literature | Supplementary: |
Table 4. Dataset availability in data-driven lightweight alloy design research.
| Ref. | Author | Dataset size | Data source | Accessibility |
|---|---|---|---|---|
| Aluminum alloys | ||||
| [ | Bhat et al. | 1154 entries (933 complete) | Literature Experiments | Mendeley data: Barnard, Birbilis, "Aluminium alloy dataset for supervised learning" |
| [ | Masood Chaudry et al. | - | Literature | Supplementary information |
| [ | Jain et al. | - | Literature | - |
| [ | Kim et al. | 165 compositions | Literature | - |
| [ | Liang et al. | - | Literature Simulations | - |
| [ | Li et al. | 73+11 experimental | Experiments | In article+Supplementary: |
| [ | Hu et al. | 1150 entries | Literature | GitHub: |
| [ | Nikolić et al. | 23,456 images | Experiments | - |
| [ | Mery et al. | ∼2700 images (GDXray) | Experiments | GitHub: |
| Titanium alloys | ||||
| [ | McElfresh et al. | >2000 simulations | Simulations | Cannot be shared (technical limitations) |
| [ | Kwak et al. | - | Literature | - |
| [ | Niu et al. | ∼200 data points | Literature | - |
| [ | Zhang et al. | 144 DED samples | Experiments | - |
| [ | Fu et al. | 114 samples | Literature | Supplementary Tables S1, S2: |
| Magnesium alloys | ||||
| [ | Jain et al. | 389 entries | Literature | Upon request |
| [ | Dong et al. | 904 after cleaning | Literature | - |
| [ | Huang et al. | - | Literature | In article |
| [ | Guan et al. | 138 data points | Literature | - |
| [ | Mi et al. | 210 entries | Literature | Mendeley data: |
| [ | Ghorbani et al. | 916 unique Mg alloys | Literature | Code (Colab): with colab url but cannot open Data: Upon request |
| [ | Wang et al. | Iterative DFT active learning | Simulations | Dataset (1.33 GB): Google Drive Code: |
| [ | Yan et al. | ∼750,000 Thermo-calc entries | Simulations | Code: |
| Lightweight high-entropy alloys | ||||
| [ | Li et al. | 97 entries | Literature | Upon request |
| [ | Sharma et al. | - | Literature | Upon request |
| [ | Xue et al. | 225 compositions (thermodynamic) | Simulations | Upon request |
| [ | Gao et al. | 92 phase 22 hardness | Literature | Supplementary Table: |
| [ | Chen et al. | 739 entries | Literature | Supplementary: |
| Ref. | Alloy system | ML model | AL strategy | Key outcome |
|---|---|---|---|---|
| [ | 7xxx Al (Al-Zn-Mg-Cu) | Kriging | Efficient global optimization (EGO, Kriging-based) | UTS 952 MPa, El 6.3%, discovered Al8Cu4Y nanoscale network phase along sub-grain boundaries |
| [ | Wrought Al (multi-series) | XGBoost | Diversity-guided MOGA (NSGA-II+Cosine Similarity) | YS 688 MPa, UTS 738 MPa, El 7.5%, mitigated dataset bias via OOD compositional exploration |
| [ | Mg alloys (30 elements) | Gaussian process regressor | Bayesian optimization (GP with UCB/MI) | 916 unique Mg alloys, GUI web tool for public use, codes on Google Colab |
| [ | Mg binary intermetallics | XGBoost (among multiple ML)+DFT validation | Active learning+DFT (optimal experimental design) | Identified Y3Mg & Mg2Ge as HER inhibitors for corrosion-resistant Mg alloys |
Table 5. Active learning methods in data-driven lightweight alloy design.
| Ref. | Alloy system | ML model | AL strategy | Key outcome |
|---|---|---|---|---|
| [ | 7xxx Al (Al-Zn-Mg-Cu) | Kriging | Efficient global optimization (EGO, Kriging-based) | UTS 952 MPa, El 6.3%, discovered Al8Cu4Y nanoscale network phase along sub-grain boundaries |
| [ | Wrought Al (multi-series) | XGBoost | Diversity-guided MOGA (NSGA-II+Cosine Similarity) | YS 688 MPa, UTS 738 MPa, El 7.5%, mitigated dataset bias via OOD compositional exploration |
| [ | Mg alloys (30 elements) | Gaussian process regressor | Bayesian optimization (GP with UCB/MI) | 916 unique Mg alloys, GUI web tool for public use, codes on Google Colab |
| [ | Mg binary intermetallics | XGBoost (among multiple ML)+DFT validation | Active learning+DFT (optimal experimental design) | Identified Y3Mg & Mg2Ge as HER inhibitors for corrosion-resistant Mg alloys |
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