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Computational chemistry

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Showing 51–75 of 122 papers

TitleStatusHype
Acquiring and Adapting Priors for Novel Tasks via Neural Meta-Architectures—0
Active Learning for Saddle Point Calculation—0
Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching—0
A Graph to Graphs Framework for Retrosynthesis Prediction—0
AI and Machine Learning Approaches for Predicting Nanoparticles Toxicity The Critical Role of Physiochemical Properties—0
Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations—0
A large language model-type architecture for high-dimensional molecular potential energy surfaces—0
A photonic chip-based machine learning approach for the prediction of molecular properties—0
Application of generative autoencoder in de novo molecular design—0
A Proposed Artificial Neural Network based Approach for Molecules Bitter Prediction—0
Assessing Non-Nested Configurations of Multifidelity Machine Learning for Quantum-Chemical Properties—0
A Topological Distance Measure between Multi-Fields for Classification and Analysis of Shapes and Data—0
A Transformer Model for Predicting Chemical Reaction Products from Generic Templates—0
ChemGraph: An Agentic Framework for Computational Chemistry Workflows—0
Auto-ADMET: An Effective and Interpretable AutoML Method for Chemical ADMET Property Prediction—0
SnCQA: A hardware-efficient equivariant quantum convolutional circuit architecture—0
Boosting Heterogeneous Catalyst Discovery by Structurally Constrained Deep Learning Models—0
Catalysis distillation neural network for the few shot open catalyst challenge—0
Combining resampling and reweighting for faithful stochastic optimization—0
Compressive Fourier collocation methods for high-dimensional diffusion equations with periodic boundary conditions—0
Decoding the Molecular Universe -- Workshop Report—0
Deep Learning for Computational Chemistry—0
DeepPCM: Predicting Protein-Ligand Binding using Unsupervised Learned Representations—0
Multitask machine learning of collective variables for enhanced sampling of rare events—0
Navigating the Maize: Cyclic and conditional computational graphs for molecular simulation—0
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