Matbench Discovery -- A framework to evaluate machine learning crystal stability predictions Aug 28, 2023 Benchmarking Formation Energy
Code Code Available 5 TensorNet: Cartesian Tensor Representations for Efficient Learning of Molecular Potentials Jun 10, 2023 Formation Energy
Code Code Available 5 Discovery of 2D materials using Transformer Network based Generative Design Jan 14, 2023 Formation Energy Self-Learning
Code Code Available 5 Crystal-GFN: sampling crystals with desirable properties and constraints Oct 7, 2023 Formation Energy
Code Code Available 5 Distributed Representations of Atoms and Materials for Machine Learning Jul 30, 2021 Band Gap BIG-bench Machine Learning
Code Code Available 5 Periodic Graph Transformers for Crystal Material Property Prediction Sep 23, 2022 Band Gap Formation Energy
Code Code Available 5 CrysGNN : Distilling pre-trained knowledge to enhance property prediction for crystalline materials Jan 14, 2023 Formation Energy Graph Neural Network
Code Code Available 5 Physics Guided Deep Learning for Generative Design of Crystal Materials with Symmetry Constraints Mar 27, 2022 Data Augmentation Diversity
Code Code Available 5 Pushing the Pareto front of band gap and permittivity: ML-guided search for dielectric materials Jan 11, 2024 Band Gap Dielectric Constant
Code Code Available 5 Crystal Graph Neural Networks for Data Mining in Materials Science May 27, 2019 Band Gap Formation Energy
Code Code Available 5 Materials Property Prediction with Uncertainty Quantification: A Benchmark Study Nov 4, 2022 Active Learning Band Gap
Code Code Available 5 SchNet: A continuous-filter convolutional neural network for modeling quantum interactions Jun 26, 2017 Formation Energy Time Series
Code Code Available 5 Semi-supervised teacher-student deep neural network for materials discovery Dec 12, 2021 Formation Energy regression
Code Code Available 5 Neural Message Passing for Quantum Chemistry Apr 4, 2017 Drug Discovery Formation Energy
Code Code Available 5 Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures Nov 15, 2020 Drug Discovery Formation Energy
Code Code Available 5 AutoMat: Enabling Automated Crystal Structure Reconstruction from Microscopy via Agentic Tool Use May 19, 2025 Denoising Formation Energy
Code Code Available 5 OQM9HK: A Large-Scale Graph Dataset for Machine Learning in Materials Science Sep 30, 2022 Band Gap Formation Energy
Code Code Available 5 Heterogeneous Molecular Graph Neural Networks for Predicting Molecule Properties Sep 26, 2020 Formation Energy Graph Neural Network
Code Code Available 5 A Cartesian Encoding Graph Neural Network for Crystal Structures Property Prediction: Application to Thermal Ellipsoid Estimation Jan 30, 2025 ADP Prediction Band Gap
Code Code Available 5 Directional Message Passing for Molecular Graphs Mar 6, 2020 Drug Discovery Formation Energy
Code Code Available 5 InvDesFlow-AL: Active Learning-based Workflow for Inverse Design of Functional Materials May 14, 2025 Active Learning Formation Energy
Code Code Available 5 Efficient Approximations of Complete Interatomic Potentials for Crystal Property Prediction Jun 12, 2023 Band Gap Formation Energy
Code Code Available 5 MatMMFuse: Multi-Modal Fusion model for Material Property Prediction Apr 30, 2025 Band Gap Formation Energy
Code Code Available 5 MT-CGCNN: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Prediction Nov 14, 2018 Band Gap BIG-bench Machine Learning
Code Code Available 5 Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materials Jun 8, 2018 Drug Discovery Formation Energy
Code Code Available 5 Linear-scaling kernels for protein sequences and small molecules outperform deep learning while providing uncertainty quantitation and improved interpretability Feb 7, 2023 Data Visualization Drug Discovery
Code Code Available 5 Establishing Deep InfoMax as an effective self-supervised learning methodology in materials informatics Jun 30, 2024 Band Gap Formation Energy
Code Code Available 5 Crystal-LSBO: Automated Design of De Novo Crystals with Latent Space Bayesian Optimization May 28, 2024 Bayesian Optimization Formation Energy
Code Code Available 5 Unleashing the power of novel conditional generative approaches for new materials discovery Nov 5, 2024 Formation Energy
Code Code Available 5 DScribe: Library of Descriptors for Machine Learning in Materials Science Apr 18, 2019 BIG-bench Machine Learning Formation Energy
Code Code Available 5 Materials property prediction using symmetry-labeled graphs as atomic-position independent descriptors May 15, 2019 BIG-bench Machine Learning Formation Energy
Code Code Available 5 Wigner kernels: body-ordered equivariant machine learning without a basis Mar 7, 2023 Formation Energy
— Unverified 0 Advancing Magnetic Materials Discovery -- A structure-based machine learning approach for magnetic ordering and magnetic moment prediction Jul 2, 2025 Feature Engineering Formation Energy
— Unverified 0 Computational discovery of new 2D materials using deep learning generative models Dec 16, 2020 Formation Energy
— Unverified 0 Constrained crystals deep convolutional generative adversarial network for the inverse design of crystal structures May 10, 2021 Formation Energy Generative Adversarial Network
— Unverified 0 CrysAtom: Distributed Representation of Atoms for Crystal Property Prediction Sep 7, 2024 Formation Energy Graph Neural Network
— Unverified 0 Deep Reinforcement Learning for Inverse Inorganic Materials Design Oct 21, 2022 Deep Reinforcement Learning Diversity
— Unverified 0 Edge-based Tensor prediction via graph neural networks Jan 15, 2022 Band Gap Formation Energy
— Unverified 0 EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations Oct 3, 2023 Atomic Forces Benchmarking
— Unverified 0 Enhancing material property prediction with ensemble deep graph convolutional networks Jul 26, 2024 Band Gap Formation Energy
— Unverified 0 Generative Design of inorganic compounds using deep diffusion language models Sep 30, 2023 Formation Energy Graph Neural Network
— Unverified 0 Generative Hierarchical Materials Search Sep 10, 2024 Formation Energy Graph Neural Network
— Unverified 0 Hierarchical modeling of molecular energies using a deep neural network Sep 29, 2017 Drug Discovery Formation Energy
— Unverified 0 Interpretable Ensemble Learning for Materials Property Prediction with Classical Interatomic Potentials: Carbon as an Example Jul 24, 2023 Ensemble Learning Formation Energy
— Unverified 0 Latent Conservative Objective Models for Data-Driven Crystal Structure Prediction Oct 16, 2023 Computational chemistry Formation Energy
— Unverified 0 Learning formation energy of inorganic compounds using matrix variate deep Gaussian process Dec 22, 2018 Formation Energy
— Unverified 0 Machine learning prediction errors better than DFT accuracy Feb 17, 2017 BIG-bench Machine Learning Drug Discovery
— Unverified 0 Material Property Prediction with Element Attribute Knowledge Graphs and Multimodal Representation Learning Nov 13, 2024 Attribute Formation Energy
— Unverified 0 Prediction of properties of metal alloy materials based on machine learning Sep 20, 2021 BIG-bench Machine Learning Formation Energy
— Unverified 0 Scalable Diffusion for Materials Generation Oct 18, 2023 Formation Energy
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