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Computational chemistry

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Showing 101–122 of 122 papers

TitleStatusHype
Riemannian Denoising Score Matching for Molecular Structure Optimization with Accurate Energy—0
ChemGraph: An Agentic Framework for Computational Chemistry Workflows—0
A large language model-type architecture for high-dimensional molecular potential energy surfaces—0
Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations—0
Decoding the Molecular Universe -- Workshop Report—0
Deep Learning for Computational Chemistry—0
Compressive Fourier collocation methods for high-dimensional diffusion equations with periodic boundary conditions—0
DeepPCM: Predicting Protein-Ligand Binding using Unsupervised Learned Representations—0
StringNET: Neural Network based Variational Method for Transition Pathways—0
Diffusion-Driven Generative Framework for Molecular Conformation Prediction—0
Diffusion Models in De Novo Drug Design—0
Distributed Kernel K-Means for Large Scale Clustering—0
Combining resampling and reweighting for faithful stochastic optimization—0
Efficient Transition State Searches by Freezing String Method with Graph Neural Network Potentials—0
El Agente: An Autonomous Agent for Quantum Chemistry—0
Catalysis distillation neural network for the few shot open catalyst challenge—0
Boosting Heterogeneous Catalyst Discovery by Structurally Constrained Deep Learning Models—0
Energy-GNoME: A Living Database of Selected Materials for Energy Applications—0
Ensembling classification models based on phalanxes of variables with applications in drug discovery—0
Euclidean Fast Attention: Machine Learning Global Atomic Representations at Linear Cost—0
Exact Reconstruction of Euclidean Distance Geometry Problem Using Low-rank Matrix Completion—0
AI and Machine Learning Approaches for Predicting Nanoparticles Toxicity The Critical Role of Physiochemical Properties—0
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