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Computational chemistry

Papers

Showing 2130 of 122 papers

TitleStatusHype
End-to-End Differentiable Molecular Mechanics Force Field ConstructionCode1
Efficient Conformal Prediction via Cascaded Inference with Expanded AdmissionCode1
TorsionNet: A Reinforcement Learning Approach to Sequential Conformer SearchCode1
Can Graph Neural Networks Count Substructures?Code1
Acquiring and Adapting Priors for Novel Tasks via Neural Meta-Architectures0
Unlocking Chemical Insights: Superior Molecular Representations from Intermediate Encoder LayersCode0
ChemGraph: An Agentic Framework for Computational Chemistry Workflows0
Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations0
El Agente: An Autonomous Agent for Quantum Chemistry0
Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching0
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