Matbench Discovery -- A framework to evaluate machine learning crystal stability predictions Aug 28, 2023 Benchmarking Formation Energy
Code Code Available Crystal-GFN: sampling crystals with desirable properties and constraints Oct 7, 2023 Formation Energy
Code Code Available TensorNet: Cartesian Tensor Representations for Efficient Learning of Molecular Potentials Jun 10, 2023 Formation Energy
Code Code Available Discovery of 2D materials using Transformer Network based Generative Design Jan 14, 2023 Formation Energy Self-Learning
Code Code Available AutoMat: Enabling Automated Crystal Structure Reconstruction from Microscopy via Agentic Tool Use May 19, 2025 Denoising Formation Energy
Code Code Available InvDesFlow-AL: Active Learning-based Workflow for Inverse Design of Functional Materials May 14, 2025 Active Learning Formation Energy
Code Code Available 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 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 CrysGNN : Distilling pre-trained knowledge to enhance property prediction for crystalline materials Jan 14, 2023 Formation Energy Graph Neural Network
Code Code Available Materials Property Prediction with Uncertainty Quantification: A Benchmark Study Nov 4, 2022 Active Learning Band Gap
Code Code Available OQM9HK: A Large-Scale Graph Dataset for Machine Learning in Materials Science Sep 30, 2022 Band Gap Formation Energy
Code Code Available Periodic Graph Transformers for Crystal Material Property Prediction Sep 23, 2022 Band Gap Formation Energy
Code Code Available Physics Guided Deep Learning for Generative Design of Crystal Materials with Symmetry Constraints Mar 27, 2022 Data Augmentation Diversity
Code Code Available Semi-supervised teacher-student deep neural network for materials discovery Dec 12, 2021 Formation Energy regression
Code Code Available Distributed Representations of Atoms and Materials for Machine Learning Jul 30, 2021 Band Gap BIG-bench Machine Learning
Code Code Available Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures Nov 15, 2020 Drug Discovery Formation Energy
Code Code Available Heterogeneous Molecular Graph Neural Networks for Predicting Molecule Properties Sep 26, 2020 Formation Energy Graph Neural Network
Code Code Available Directional Message Passing for Molecular Graphs Mar 6, 2020 Drug Discovery Formation Energy
Code Code Available Crystal Graph Neural Networks for Data Mining in Materials Science May 27, 2019 Band Gap Formation Energy
Code Code Available SchNet: A continuous-filter convolutional neural network for modeling quantum interactions Jun 26, 2017 Formation Energy Time Series
Code Code Available Neural Message Passing for Quantum Chemistry Apr 4, 2017 Drug Discovery Formation Energy
Code Code Available 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 MatMMFuse: Multi-Modal Fusion model for Material Property Prediction Apr 30, 2025 Band Gap Formation Energy
Code Code Available The Vendiscope: An Algorithmic Microscope For Data Collections Feb 15, 2025 Diversity Formation Energy
— Unverified SynCoTrain: A Dual Classifier PU-learning Framework for Synthesizability Prediction Nov 18, 2024 Computational Efficiency Formation Energy
— Unverified Material Property Prediction with Element Attribute Knowledge Graphs and Multimodal Representation Learning Nov 13, 2024 Attribute Formation Energy
— Unverified Unleashing the power of novel conditional generative approaches for new materials discovery Nov 5, 2024 Formation Energy
Code Code Available Generative Hierarchical Materials Search Sep 10, 2024 Formation Energy Graph Neural Network
— Unverified CrysAtom: Distributed Representation of Atoms for Crystal Property Prediction Sep 7, 2024 Formation Energy Graph Neural Network
— Unverified Enhancing material property prediction with ensemble deep graph convolutional networks Jul 26, 2024 Band Gap Formation Energy
— Unverified Establishing Deep InfoMax as an effective self-supervised learning methodology in materials informatics Jun 30, 2024 Band Gap Formation Energy
Code Code Available Crystal-LSBO: Automated Design of De Novo Crystals with Latent Space Bayesian Optimization May 28, 2024 Bayesian Optimization Formation Energy
Code Code Available Scalable Diffusion for Materials Generation Oct 18, 2023 Formation Energy
— Unverified Latent Conservative Objective Models for Data-Driven Crystal Structure Prediction Oct 16, 2023 Computational chemistry Formation Energy
— Unverified EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations Oct 3, 2023 Atomic Forces Benchmarking
— Unverified Generative Design of inorganic compounds using deep diffusion language models Sep 30, 2023 Formation Energy Graph Neural Network
— Unverified Interpretable Ensemble Learning for Materials Property Prediction with Classical Interatomic Potentials: Carbon as an Example Jul 24, 2023 Ensemble Learning Formation Energy
— Unverified Efficient Approximations of Complete Interatomic Potentials for Crystal Property Prediction Jun 12, 2023 Band Gap Formation Energy
Code Code Available Wigner kernels: body-ordered equivariant machine learning without a basis Mar 7, 2023 Formation Energy
— Unverified 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 Deep Reinforcement Learning for Inverse Inorganic Materials Design Oct 21, 2022 Deep Reinforcement Learning Diversity
— Unverified Edge-based Tensor prediction via graph neural networks Jan 15, 2022 Band Gap Formation Energy
— Unverified Prediction of properties of metal alloy materials based on machine learning Sep 20, 2021 BIG-bench Machine Learning Formation Energy
— Unverified Constrained crystals deep convolutional generative adversarial network for the inverse design of crystal structures May 10, 2021 Formation Energy Generative Adversarial Network
— Unverified Computational discovery of new 2D materials using deep learning generative models Dec 16, 2020 Formation Energy
— Unverified Transferable Multi-level Attention Neural Network for Accurate Prediction of Quantum Chemistry Properties via Multi-task Learning Jun 30, 2020 Drug Discovery Formation Energy
— Unverified Materials property prediction using symmetry-labeled graphs as atomic-position independent descriptors May 15, 2019 BIG-bench Machine Learning Formation Energy
Code Code Available DScribe: Library of Descriptors for Machine Learning in Materials Science Apr 18, 2019 BIG-bench Machine Learning Formation Energy
Code Code Available Learning formation energy of inorganic compounds using matrix variate deep Gaussian process Dec 22, 2018 Formation Energy
— Unverified Steerable Wavelet Scattering for 3D Atomic Systems with Application to Li-Si Energy Prediction Nov 21, 2018 BIG-bench Machine Learning Formation Energy
— Unverified 