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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
Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy HessiansCode1
Conformal Prediction Sets with Limited False PositivesCode0
Mitigating Exposure Bias in Score-Based Generation of Molecular ConformationsCode0
Instruction-Based Molecular Graph Generation with Unified Text-Graph Diffusion ModelCode0
Improving Molecular Pretraining with Complementary FeaturizationsCode0
Integrating convolutional layers and biformer network with forward-forward and backpropagation trainingCode0
Chemception: A Deep Neural Network with Minimal Chemistry Knowledge Matches the Performance of Expert-developed QSAR/QSPR ModelsCode0
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