| CrystalFormer-RL: Reinforcement Fine-Tuning for Materials Design | Apr 3, 2025 | Band GapDielectric Constant | CodeCode Available | 2 |
| A Cartesian Encoding Graph Neural Network for Crystal Structures Property Prediction: Application to Thermal Ellipsoid Estimation | Jan 30, 2025 | ADP PredictionBand Gap | CodeCode Available | 1 |
| Establishing baselines for generative discovery of inorganic crystals | Jan 4, 2025 | Band GapLanguage Modeling | CodeCode Available | 1 |
| Dielectric Tensor Prediction for Inorganic Materials Using Latent Information from Preferred Potential | May 15, 2024 | Band GapDecoder | CodeCode Available | 1 |
| Pushing the Pareto front of band gap and permittivity: ML-guided search for dielectric materials | Jan 11, 2024 | Band GapDielectric Constant | CodeCode Available | 1 |
| LLM-Prop: Predicting Physical And Electronic Properties Of Crystalline Solids From Their Text Descriptions | Oct 21, 2023 | Band GapProperty Prediction | CodeCode Available | 1 |
| Materials Property Prediction with Uncertainty Quantification: A Benchmark Study | Nov 4, 2022 | Active LearningBand Gap | CodeCode Available | 1 |
| OQM9HK: A Large-Scale Graph Dataset for Machine Learning in Materials Science | Sep 30, 2022 | Band GapFormation Energy | CodeCode Available | 1 |
| Periodic Graph Transformers for Crystal Material Property Prediction | Sep 23, 2022 | Band GapFormation Energy | CodeCode Available | 1 |
| Scalable deeper graph neural networks for high-performance materials property prediction | Sep 25, 2021 | Band GapGraph Attention | CodeCode Available | 1 |
| Distributed Representations of Atoms and Materials for Machine Learning | Jul 30, 2021 | Band GapBIG-bench Machine Learning | CodeCode Available | 1 |
| Inverse design of two-dimensional materials with invertible neural networks | Jun 6, 2021 | Band GapVocal Bursts Valence Prediction | CodeCode Available | 1 |
| Active learning based generative design for the discovery of wide bandgap materials | Feb 28, 2021 | Active LearningBand Gap | CodeCode Available | 1 |
| Learning Extremal Representations with Deep Archetypal Analysis | Feb 3, 2020 | Band Gap | CodeCode Available | 1 |
| Crystal Graph Neural Networks for Data Mining in Materials Science | May 27, 2019 | Band GapFormation Energy | CodeCode Available | 1 |
| MatMMFuse: Multi-Modal Fusion model for Material Property Prediction | Apr 30, 2025 | Band GapFormation Energy | CodeCode Available | 0 |
| Design Topological Materials by Reinforcement Fine-Tuned Generative Model | Apr 17, 2025 | Band Gap | —Unverified | 0 |
| Accurate predictive model of band gap with selected important features based on explainable machine learning | Mar 6, 2025 | Band GapFeature Importance | —Unverified | 0 |
| CAST: Cross Attention based multimodal fusion of Structure and Text for materials property prediction | Feb 6, 2025 | Band GapPrediction | —Unverified | 0 |
| Deep Neural Network for Phonon-Assisted Optical Spectra in Semiconductors | Feb 2, 2025 | Band Gap | —Unverified | 0 |
| Text to Band Gap: Pre-trained Language Models as Encoders for Semiconductor Band Gap Prediction | Jan 7, 2025 | Band GapFeature Engineering | CodeCode Available | 0 |
| Predicting band gap from chemical composition: A simple learned model for a material property with atypical statistics | Jan 6, 2025 | Band Gap | —Unverified | 0 |
| AI-driven Inverse Design of Band-Tunable Mechanical Metastructures for Tailored Vibration Mitigation | Dec 3, 2024 | Band Gap | —Unverified | 0 |
| Graph Transformer Networks for Accurate Band Structure Prediction: An End-to-End Approach | Nov 25, 2024 | Band Gap | —Unverified | 0 |
| Assessing data-driven predictions of band gap and electrical conductivity for transparent conducting materials | Nov 21, 2024 | Band GapProperty Prediction | —Unverified | 0 |
