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Computational chemistry

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Showing 51–75 of 122 papers

TitleStatusHype
Assessing Non-Nested Configurations of Multifidelity Machine Learning for Quantum-Chemical Properties—0
Physics-Informed Weakly Supervised Learning for Interatomic PotentialsCode0
PlayMolecule pKAce: Small Molecule Protonation through Equivariant Neural Networks—0
Have ASkotch: A Neat Solution for Large-scale Kernel Ridge Regression—0
Diffusion Models in De Novo Drug Design—0
SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learningCode0
T-Rex: Text-assisted Retrosynthesis PredictionCode0
Navigating the Maize: Cyclic and conditional computational graphs for molecular simulation—0
Diffusion-Driven Generative Framework for Molecular Conformation Prediction—0
Micro-Macro Consistency in Multiscale Modeling: Score-Based Model Assisted Sampling of Fast/Slow Dynamical Systems—0
NMR Spectroscopy Can Help Accelerate Antiviral Drug Discovery Programs—0
Decoding the Molecular Universe -- Workshop Report—0
A Proposed Artificial Neural Network based Approach for Molecules Bitter Prediction—0
The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4—0
Machine learning for accuracy in density functional approximations—0
Latent Conservative Objective Models for Data-Driven Crystal Structure Prediction—0
PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry—0
Language models in molecular discovery—0
Molecular Conformation Generation via Shifting Scores—0
MolOpt: Autonomous Molecular Geometry Optimization using Multi-Agent Reinforcement LearningCode0
Beyond MD17: the reactive xxMD datasetCode0
A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges—0
Uncertainty Estimation for Molecules: Desiderata and MethodsCode0
Catalysis distillation neural network for the few shot open catalyst challenge—0
An Exploration of Conditioning Methods in Graph Neural NetworksCode0
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