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Computational chemistry

Papers

Showing 2130 of 122 papers

TitleStatusHype
Learning Gradient Fields for Molecular Conformation GenerationCode1
Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive SparsityCode1
Embrace rejection: Kernel matrix approximation by accelerated randomly pivoted CholeskyCode1
Efficient Conformal Prediction via Cascaded Inference with Expanded AdmissionCode1
A Transformer Model for Predicting Chemical Reaction Products from Generic Templates0
Decoding the Molecular Universe -- Workshop Report0
A Topological Distance Measure between Multi-Fields for Classification and Analysis of Shapes and Data0
Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations0
Deep Learning for Computational Chemistry0
Active Learning for Saddle Point Calculation0
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