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Computational chemistry

Papers

Showing 1120 of 122 papers

TitleStatusHype
Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive SparsityCode1
Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy HessiansCode1
Efficient Transition State Searches by Freezing String Method with Graph Neural Network Potentials0
The dark side of the forces: assessing non-conservative force models for atomistic machine learningCode2
Euclidean Fast Attention: Machine Learning Global Atomic Representations at Linear Cost0
A large language model-type architecture for high-dimensional molecular potential energy surfaces0
Riemannian Denoising Score Matching for Molecular Structure Optimization with Accurate Energy0
Energy-GNoME: A Living Database of Selected Materials for Energy Applications0
Pre-trained Molecular Language Models with Random Functional Group Masking0
Graph Fourier Neural ODEs: Modeling Spatial-temporal Multi-scales in Molecular Dynamics0
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