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Computational chemistry

Papers

Showing 110 of 122 papers

TitleStatusHype
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
Machine Learned Force Fields: Fundamentals, its reach, and challenges0
A Transformer Model for Predicting Chemical Reaction Products from Generic Templates0
Integrating convolutional layers and biformer network with forward-forward and backpropagation trainingCode0
Auto-ADMET: An Effective and Interpretable AutoML Method for Chemical ADMET Property Prediction0
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