Bridging the Synthesizability Gap in Perovskites by Combining Computations, Literature Data, and PU Learning
Fuente:
arXiv
Saved in:
| Main Authors: | Desai, Rushik, Ahn, Junyeong, Strachan, Alejandro, Mannodi-Kanakkithodi, Arun |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Exploring the defect landscape and dopability of chalcogenide perovskite BaZrS3
by: Desai, Rushik, et al.
Published: (2025)
by: Desai, Rushik, et al.
Published: (2025)
Accelerating point defect simulations using data-driven and machine learning approaches
by: Mannodi-Kanakkithodi, Arun, et al.
Published: (2026)
by: Mannodi-Kanakkithodi, Arun, et al.
Published: (2026)
SynCoTrain: A Dual Classifier PU-learning Framework for Synthesizability Prediction
by: Amariamir, Sasan, et al.
Published: (2024)
by: Amariamir, Sasan, et al.
Published: (2024)
Stabilizing 2D Pt‐Based Halide Perovskites via Solvent Lone Pair Donation
by: Huilong Liu, et al.
Published: (2024)
by: Huilong Liu, et al.
Published: (2024)
Impact of Data Bias on Machine Learning for Crystal Compound Synthesizability Predictions
by: Davariashtiyani, Ali, et al.
Published: (2024)
by: Davariashtiyani, Ali, et al.
Published: (2024)
Microstructure-Aware Deep Learning Bridges Atomistics to Macroscale for Shock-to-Detonation Prediction
by: Gonzalez-Zapata, Simon, et al.
Published: (2026)
by: Gonzalez-Zapata, Simon, et al.
Published: (2026)
Bridging Theory and Experiment in Materials Discovery: Machine-Learning-Assisted Prediction of Synthesizable Structures
by: Xin, Yu, et al.
Published: (2025)
by: Xin, Yu, et al.
Published: (2025)
Spall strength of symmetric tilt grain boundaries in 6H silicon carbide
by: Li, Chunyu, et al.
Published: (2025)
by: Li, Chunyu, et al.
Published: (2025)
Preferential Composition during Nucleation and Growth in Multi-Principal Elements Alloys
by: Mishra, Saswat, et al.
Published: (2023)
by: Mishra, Saswat, et al.
Published: (2023)
Data Fusion of Deep Learned Molecular Embeddings for Property Prediction
by: Appleton, Robert J, et al.
Published: (2025)
by: Appleton, Robert J, et al.
Published: (2025)
Nuclear Quantum Effects in Multi-Step Condensed Matter Chemistry: A Path Integral Molecular Dynamics Study of Thermal Decomposition
by: Macatangay, Jalen, et al.
Published: (2026)
by: Macatangay, Jalen, et al.
Published: (2026)
A Data-Driven Parametric Reduced-Order Chemical Kinetics Model Derived from Atomistic Simulations
by: Sakano, Michael N., et al.
Published: (2026)
by: Sakano, Michael N., et al.
Published: (2026)
A Synthesizability-Guided Pipeline for Materials Discovery
by: Prein, Thorben, et al.
Published: (2025)
by: Prein, Thorben, et al.
Published: (2025)
Influence of Polymer on Shock-Induced Pore Collapse: Hotspot Criticality through Reactive Molecular Dynamics
by: Macatangay, Jalen, et al.
Published: (2024)
by: Macatangay, Jalen, et al.
Published: (2024)
Exploration of Hexagonal, Layered Carbides and Nitrides as Ultra-High Temperature Ceramics
by: Nykiel, Kat, et al.
Published: (2025)
by: Nykiel, Kat, et al.
Published: (2025)
Machine learning descriptors for predicting the high temperature oxidation of refractory complex concentrated alloys
by: Bejjipurapu, Akhil, et al.
Published: (2025)
by: Bejjipurapu, Akhil, et al.
Published: (2025)
Is Large Language Model All You Need to Predict the Synthesizability and Precursors of Crystal Structures?
by: Song, Zhilong, et al.
Published: (2024)
by: Song, Zhilong, et al.
Published: (2024)
Evaluating LLM-generated code for domain-specific languages: molecular dynamics with LAMMPS
by: Holbrook, Ethan, et al.
Published: (2026)
by: Holbrook, Ethan, et al.
Published: (2026)
Physics-constrained Gaussian Processes for Predicting Shockwave Hugoniot Curves
by: Pasparakis, George D., et al.
Published: (2026)
by: Pasparakis, George D., et al.
Published: (2026)
Layer-dependent antiferromagnetic Chern and axion insulating states in UOTe
by: Mardanya, Sougata, et al.
Published: (2026)
by: Mardanya, Sougata, et al.
Published: (2026)
Synthesizability Prediction of Crystalline Structures with a Hierarchical Transformer and Uncertainty Quantification
by: Ebrahimzadeh, Danial, et al.
Published: (2025)
by: Ebrahimzadeh, Danial, et al.
Published: (2025)
Synthesizability, hardness, and stacking order in multicomponent transition metal carbides from machine-learned potentials
by: Liu, Xin, et al.
Published: (2026)
by: Liu, Xin, et al.
Published: (2026)
High-Entropy Skutterudites as Thermoelectrics: Potential Synthesizability, Enhanced Stability and Band Convergence via the Cocktail Effect
by: Plata, Jose J., et al.
Published: (2025)
by: Plata, Jose J., et al.
Published: (2025)
The Effect of Overdamped Phonons on the Fundamental Band Gap of Perovskites
by: Zhu, Xiangzhou, et al.
Published: (2024)
by: Zhu, Xiangzhou, et al.
Published: (2024)
Orbital-driven emergent transport in altermagnets
by: Choi, Junyeong, et al.
Published: (2026)
by: Choi, Junyeong, et al.
Published: (2026)
Predictive models for strain energy in condensed phase reactions
by: Martin, Baptiste, et al.
Published: (2025)
by: Martin, Baptiste, et al.
Published: (2025)
Accelerating active learning materials discovery with FAIR data and workflows: a case study for alloy melting temperatures
by: Harwani, Mohnish, et al.
Published: (2024)
by: Harwani, Mohnish, et al.
Published: (2024)
Active Learning Discovery of High Temperature Oxidation Resistant Refractory Complex Concentrated Alloys
by: Bejjipurapu, Akhil, et al.
Published: (2025)
by: Bejjipurapu, Akhil, et al.
Published: (2025)
Modeling Framework to Predict Melting Dynamics at Microstructural Defects in TNT-HMX High Explosive Composites
by: Holbrook, Ethan, et al.
Published: (2025)
by: Holbrook, Ethan, et al.
Published: (2025)
Bridging Text and Crystal Structures: Literature-driven Contrastive Learning for Materials Science
by: Suzuki, Yuta, et al.
Published: (2025)
by: Suzuki, Yuta, et al.
Published: (2025)
Multi-Fidelity Predictive Model for Shock Response of Energetic Materials Using Conditional U-Net
by: Lee, Brian H., et al.
Published: (2026)
by: Lee, Brian H., et al.
Published: (2026)
Quasi-one-dimensional taco-shaped bands in large-angle twisted bilayer transition metal dichalcogenides
by: Espitia, Giovanny, et al.
Published: (2025)
by: Espitia, Giovanny, et al.
Published: (2025)
Band-Gap Tunability in Anharmonic Perovskite-like Semiconductors Driven by Polar Electron-Phonon Coupling
by: Benítez, Pol, et al.
Published: (2025)
by: Benítez, Pol, et al.
Published: (2025)
A Processing Route to Chalcogenide Perovskites Alloys with Tunable Band Gap via Anion Exchange
by: Ye, Kevin, et al.
Published: (2024)
by: Ye, Kevin, et al.
Published: (2024)
Harnessing Machine Learning for Quantum-Accurate Predictions of Non-Equilibrium Behavior in 2D Materials
by: Zhang, Yue, et al.
Published: (2025)
by: Zhang, Yue, et al.
Published: (2025)
Graph neural network coarse-grain force field for the molecular crystal RDX
by: Lee, Brian H., et al.
Published: (2024)
by: Lee, Brian H., et al.
Published: (2024)
A collaborative digital twin built on FAIR data and compute infrastructure
by: Deucher, Thomas M., et al.
Published: (2025)
by: Deucher, Thomas M., et al.
Published: (2025)
Polymer Data Challenges in the AI Era: Bridging Gaps for Next-Generation Energy Materials
by: Zhao, Ying, et al.
Published: (2025)
by: Zhao, Ying, et al.
Published: (2025)
Learning interpretable surface elasticity properties from bulk properties
by: Desai, Saaketh, et al.
Published: (2025)
by: Desai, Saaketh, et al.
Published: (2025)
Mind the Gap: Bridging the Divide Between AI Aspirations and the Reality of Autonomous Characterization
by: Guinan, Grace, et al.
Published: (2025)
by: Guinan, Grace, et al.
Published: (2025)
Similar Items
-
Exploring the defect landscape and dopability of chalcogenide perovskite BaZrS3
by: Desai, Rushik, et al.
Published: (2025) -
Accelerating point defect simulations using data-driven and machine learning approaches
by: Mannodi-Kanakkithodi, Arun, et al.
Published: (2026) -
SynCoTrain: A Dual Classifier PU-learning Framework for Synthesizability Prediction
by: Amariamir, Sasan, et al.
Published: (2024) -
Stabilizing 2D Pt‐Based Halide Perovskites via Solvent Lone Pair Donation
by: Huilong Liu, et al.
Published: (2024) -
Impact of Data Bias on Machine Learning for Crystal Compound Synthesizability Predictions
by: Davariashtiyani, Ali, et al.
Published: (2024)