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Computational chemistry

Papers

Showing 8190 of 122 papers

TitleStatusHype
The loss of the property of locality of the kernel in high-dimensional Gaussian process regression on the example of the fitting of molecular potential energy surfaces0
Innovative Drug-like Molecule Generation from Flow-based Generative Model0
Improving Molecular Pretraining with Complementary FeaturizationsCode0
GEM-2: Next Generation Molecular Property Prediction Network by Modeling Full-range Many-body Interactions0
Boosting Heterogeneous Catalyst Discovery by Structurally Constrained Deep Learning Models0
Compressive Fourier collocation methods for high-dimensional diffusion equations with periodic boundary conditions0
Gold-standard solutions to the Schrödinger equation using deep learning: How much physics do we need?0
Learning Invariances with Generalised Input-Convex Neural Networks0
A photonic chip-based machine learning approach for the prediction of molecular properties0
Conformal Prediction Sets with Limited False PositivesCode0
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