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Computational chemistry

Papers

Showing 3140 of 122 papers

TitleStatusHype
Assessing Non-Nested Configurations of Multifidelity Machine Learning for Quantum-Chemical Properties0
Physics-Informed Weakly Supervised Learning for Interatomic PotentialsCode0
PlayMolecule pKAce: Small Molecule Protonation through Equivariant Neural Networks0
Have ASkotch: A Neat Solution for Large-scale Kernel Ridge Regression0
Diffusion Models in De Novo Drug Design0
DeepMol: An Automated Machine and Deep Learning Framework for Computational ChemistrCode2
SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learningCode0
Molecular relaxation by reverse diffusion with time step predictionCode1
ChemReasoner: Heuristic Search over a Large Language Model's Knowledge Space using Quantum-Chemical FeedbackCode2
T-Rex: Text-assisted Retrosynthesis PredictionCode0
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