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Computational chemistry

Papers

Showing 5160 of 122 papers

TitleStatusHype
Latent Conservative Objective Models for Data-Driven Crystal Structure Prediction0
PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry0
Language models in molecular discovery0
Molecular Conformation Generation via Shifting Scores0
MolOpt: Autonomous Molecular Geometry Optimization using Multi-Agent Reinforcement LearningCode0
Beyond MD17: the reactive xxMD datasetCode0
A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges0
Uncertainty Estimation for Molecules: Desiderata and MethodsCode0
Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline MaterialsCode1
Catalysis distillation neural network for the few shot open catalyst challenge0
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