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Computational chemistry

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Showing 26–50 of 122 papers

TitleStatusHype
Decoding the Molecular Universe -- Workshop Report—0
A Topological Distance Measure between Multi-Fields for Classification and Analysis of Shapes and Data—0
Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations—0
Deep Learning for Computational Chemistry—0
Active Learning for Saddle Point Calculation—0
Compressive Fourier collocation methods for high-dimensional diffusion equations with periodic boundary conditions—0
Combining resampling and reweighting for faithful stochastic optimization—0
Assessing Non-Nested Configurations of Multifidelity Machine Learning for Quantum-Chemical Properties—0
AI and Machine Learning Approaches for Predicting Nanoparticles Toxicity The Critical Role of Physiochemical Properties—0
FPScreen: A Rapid Similarity Search Tool for Massive Molecular Library Based on Molecular Fingerprint Comparison—0
A Proposed Artificial Neural Network based Approach for Molecules Bitter Prediction—0
HOAX: A Hyperparameter Optimization Algorithm Explorer for Neural Networks—0
How Do Large Language Models Understand Graph Patterns? A Benchmark for Graph Pattern Comprehension—0
ChemGraph: An Agentic Framework for Computational Chemistry Workflows—0
Euclidean Fast Attention: Machine Learning Global Atomic Representations at Linear Cost—0
Application of generative autoencoder in de novo molecular design—0
Graph Fourier Neural ODEs: Modeling Spatial-temporal Multi-scales in Molecular Dynamics—0
Ensembling classification models based on phalanxes of variables with applications in drug discovery—0
Exact Reconstruction of Euclidean Distance Geometry Problem Using Low-rank Matrix Completion—0
Energy-GNoME: A Living Database of Selected Materials for Energy Applications—0
A Graph to Graphs Framework for Retrosynthesis Prediction—0
Catalysis distillation neural network for the few shot open catalyst challenge—0
A photonic chip-based machine learning approach for the prediction of molecular properties—0
Have ASkotch: A Neat Solution for Large-scale Kernel Ridge Regression—0
El Agente: An Autonomous Agent for Quantum Chemistry—0
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