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Issues list

[2024] Multi-View Mixture-of-Experts for Predicting Molecular Properties Using SMILES, SELFIES, and Graph-Based Representations materials informatics multimodal property prediction

#163 opened Nov 9, 2024 by mjrs33

[2024] Orb: A Fast, Scalable Neural Network Potential diffusion model machine learning potential materials informatics

#162 opened Nov 2, 2024 by mjrs33

[2024] Analytical ab initio hessian from a deep learning potential for transition state optimization machine learning potential materials informatics

#161 opened Oct 26, 2024 by mjrs33

[2024] Open Materials 2024 (OMat24) Inorganic Materials Dataset and Models machine learning potential materials informatics read ref

There are references to be read.

#160 opened Oct 20, 2024 by mjrs33

[2024] Traversing Chemical Space with Active Deep Learning: A Computational Framework for Low-data Drug Discovery bayesian optimization materials informatics property prediction

#159 opened Oct 13, 2024 by mjrs33

[2024] Do Graph Neural Networks Work for High Entropy Alloys? GNN materials informatics property prediction

#158 opened Oct 6, 2024 by mjrs33

[2024] Generative Modeling of Molecular Dynamics Trajectories generative model materials informatics

#157 opened Sep 29, 2024 by mjrs33

[2024] SpinMultiNet: Neural Network Potential Incorporating Spin Degrees of Freedom with Multi-Task Learning GNN machine learning potential materials informatics

#156 opened Sep 22, 2024 by mjrs33

[2024] Powder Diffraction Crystal Structure Determination Using Generative Models automatic analysis CSP

crystal structure prediction

generative model materials informatics

#155 opened Sep 16, 2024 by mjrs33

[2024] Towards a Unified Benchmark and Framework for Deep Learning-Based Prediction of Nuclear Magnetic Resonance Chemical Shifts materials informatics property prediction

#154 opened Sep 8, 2024 by mjrs33

[2024] Energy-Free Guidance of Geometric Diffusion Models for 3D Molecule Inverse Design diffusion model generative model materials informatics

#153 opened Sep 1, 2024 by mjrs33

[2024] A Euclidean transformer for fast and stable machine learned force fields GNN machine learning potential materials informatics

#152 opened Aug 25, 2024 by mjrs33

[2024] Lift Your Molecules: Molecular Graph Generation in Latent Euclidean Space diffusion model generative model materials informatics

#151 opened Aug 18, 2024 by mjrs33

[2024] Hyperspectral Unmixing for Raman Spectroscopy via Physics-Constrained Autoencoders automatic analysis materials informatics

#150 opened Aug 11, 2024 by mjrs33

[2024] Graph2Token: Make LLMs Understand Molecule Graphs materials informatics multimodal NLP property prediction

#149 opened Aug 4, 2024 by mjrs33

[2024] Generative acceleration of molecular dynamics simulations for solid-state electrolytes generative model materials informatics

#148 opened Jul 28, 2024 by mjrs33

[2024] MiniMol: A Parameter-Efficient Foundation Model for Molecular Learning GNN materials informatics property prediction representation learning

#147 opened Jul 20, 2024 by mjrs33

[2024] Path Complex Neural Network for Molecular Property Prediction GNN machine learning potential property prediction representation learning

#146 opened Jul 13, 2024 by mjrs33

[2024] Robust training of machine learning interatomic potentials with dimensionality reduction and stratified sampling machine learning potential materials informatics

#145 opened Jul 6, 2024 by mjrs33

[2024] Uni-Mol2: Exploring Molecular Pretraining Model at Scale materials informatics property prediction representation learning

#144 opened Jun 29, 2024 by mjrs33

[2024] SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learning materials informatics property prediction representation learning

#143 opened Jun 22, 2024 by mjrs33

[2024] Lattice matched heterogeneous nucleation eliminate defective buried interface in halide machine learning potential materials informatics

#142 opened Jun 15, 2024 by mjrs33

[2024] Scalable molecular simulation of electrolyte solutions with quantum chemical accuracy machine learning potential materials informatics

#141 opened Jun 8, 2024 by mjrs33

[2024] CatTSunami: Accelerating Transition State Energy Calculations with Pre-trained Graph Neural Networks machine learning potential materials informatics

#140 opened Jun 2, 2024 by mjrs33

[2024] MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures machine learning potential materials informatics property prediction

#139 opened May 26, 2024 by mjrs33

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