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Computational chemistry

Papers

Showing 2130 of 122 papers

TitleStatusHype
Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive SparsityCode1
Monte Carlo Thought Search: Large Language Model Querying for Complex Scientific Reasoning in Catalyst DesignCode1
Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property PredictionCode1
TorsionNet: A Reinforcement Learning Approach to Sequential Conformer SearchCode1
Conformal Prediction Sets with Limited False PositivesCode0
Molecule Property Prediction and Classification with Graph HypernetworksCode0
Integrating convolutional layers and biformer network with forward-forward and backpropagation trainingCode0
Instruction-Based Molecular Graph Generation with Unified Text-Graph Diffusion ModelCode0
Mitigating Exposure Bias in Score-Based Generation of Molecular ConformationsCode0
MolOpt: Autonomous Molecular Geometry Optimization using Multi-Agent Reinforcement LearningCode0
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