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Computational chemistry

Papers

Showing 1120 of 122 papers

TitleStatusHype
Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment ContrastCode1
Molecular relaxation by reverse diffusion with time step predictionCode1
Monte Carlo Thought Search: Large Language Model Querying for Complex Scientific Reasoning in Catalyst DesignCode1
Efficient Conformal Prediction via Cascaded Inference with Expanded AdmissionCode1
Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive SparsityCode1
Embrace rejection: Kernel matrix approximation by accelerated randomly pivoted CholeskyCode1
MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflowsCode1
End-to-End Differentiable Molecular Mechanics Force Field ConstructionCode1
Can Graph Neural Networks Count Substructures?Code1
Learning Gradient Fields for Molecular Conformation GenerationCode1
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