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Journal of Computational and Data-Driven Materials Engineering
ISSN: 3149-9368
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Vol 1, Issue 2 (2022)

Algorithmic Screening Frontiers: How Model Priors Reshape Searchable Materials Space
Nguyen Thanh Huy, Pham Quang Minh & Le Thi Bich
Original Research | Open access | 18 September 2022 | Article: 85
Data Density as Discovery Bias: Uneven Sampling in Computational Materials Exploration
Fatima Zahra Amrani & Youssef Benali
Original Research | Open access | 18 September 2022 | Article: 86
Discovery Acceleration vs Epistemic Depth: Speed–Understanding Trade-Offs in Computational Design
Bruno Martins, Lucas Pereira & Renata Azevedo
Original Research | Open access | 18 September 2022 | Article: 87
Latent Space Collapse in Materials Representation Learning: A Systems-Level Conceptual Analysis
Hiroshi Nakamura & Yuta Kato
Original Research | Open access | 18 September 2022 | Article: 88
Prediction without Transferability: Domain Shift in Cross-Material AI Inference
Maria Gonzalez, Javier Ruiz & Lucia Torres
Original Research | Open access | 18 September 2022 | Article: 89
Property Prediction vs Mechanistic Insight: A Conceptual Divide in Materials AI
Ahmed El-Kholy, Nour Abdelrahman & Karim Hassan
Original Research | Open access | 18 September 2022 | Article: 90
The Compression–Fidelity Trade-Off in Materials Embedding Architectures
Claire Dupont & Julien Martin
Original Research | Open access | 18 September 2022 | Article: 91
Topology without Physics: Structural Abstraction Limits in Graph-Based Materials Models
Sanjay Kulkarni, Meenal Joshi & Rohan Patil
Original Research | Open access | 18 September 2022 | Article: 92
Uncertainty as Infrastructure: Governing Confidence in Data-Driven Materials Pipelines
Natalia Petrova, Elena Stoyanova & Ivan Dimitrov
Original Research | Open access | 18 September 2022 | Article: 93
Limits of Extrapolation in Smoothness-Constrained ML Potentials: Fundamental Trade-Offs from Sobolev Training
Ravi Kumar, Neha Sharma, Aniket Deshmukh, Arjun Nair & Meera Pillai
Original Research | Open access | 18 July 2022 | Article: 6
The Illusion of Generalization: A Critique of Random Train-Test Splitting in Small-Crystal Property Prediction
Claire Martin, Julien Robert, Sophie Bernard & Antoine Girard
Original Research | Open access | 18 July 2022 | Article: 7
Position: Why Open Benchmark Suites for ML Potentials Must Include Failure Cases, Not Just Leaderboards
Ahmed Mansour & Omar Saeed
Original Research | Open access | 18 July 2022 | Article: 8
Uncertainty Quantification for ML Interatomic Potentials: A Review of Methods, Hidden Assumptions, and Unresolved Questions
Daniel Fischer, Laura Meier, Thomas Braun, Stefan Koch & Felix Roth
Review | Open access | 18 July 2022 | Article: 9
From DFT to ML: A Hierarchical Framework for Validating GNN Force Fields Against Phonon Spectra Without Spectral Leakage
Nguyen Thanh Huy, Pham Quang Minh & Le Thi Bich
Original Research | Open access | 18 July 2022 | Article: 10
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