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Computational chemistry

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Showing 76–100 of 122 papers

TitleStatusHype
A Topological Distance Measure between Multi-Fields for Classification and Analysis of Shapes and Data—0
Assessing Non-Nested Configurations of Multifidelity Machine Learning for Quantum-Chemical Properties—0
Molecular Conformation Generation via Shifting Scores—0
A Proposed Artificial Neural Network based Approach for Molecules Bitter Prediction—0
Towards Run Time Estimation of the Gaussian Chemistry Code for SEAGrid Science Gateway—0
Trading Coverage for Precision: Conformal Prediction with Limited False Discoveries—0
Application of generative autoencoder in de novo molecular design—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
Neural Energy Minimization for Molecular Conformation Optimization—0
NMR Spectroscopy Can Help Accelerate Antiviral Drug Discovery Programs—0
Non-autoregressive electron flow generation for reaction prediction—0
Open-Source Molecular Processing Pipeline for Generating Molecules—0
Physics-Guided Machine Learning for Scientific Discovery: An Application in Simulating Lake Temperature Profiles—0
Physics Guided RNNs for Modeling Dynamical Systems: A Case Study in Simulating Lake Temperature Profiles—0
Value-Added Chemical Discovery Using Reinforcement Learning—0
Pixel Chem: A Representation for Predicting Material Properties with Neural Network—0
PlayMolecule pKAce: Small Molecule Protonation through Equivariant Neural Networks—0
PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry—0
Predicting Molecular Conformation via Dynamic Graph Score Matching—0
Transfer Learning for Scientific Data Chain Extraction in Small Chemical Corpus with BERT-CRF Model—0
Pre-trained Molecular Language Models with Random Functional Group Masking—0
REBIND: Enhancing ground-state molecular conformation via force-based graph rewiring—0
PaccMann^RL: Designing anticancer drugs from transcriptomic data via reinforcement learning—0
A photonic chip-based machine learning approach for the prediction of molecular properties—0
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