SOTAVerified

Computational chemistry

Papers

Recently AddedMost HypedMost ActiveNeeds VerificationMost Verified

Showing 26–50 of 122 papers

TitleStatusHype
Generative artificial intelligence for computational chemistry: a roadmap to predicting emergent phenomena—0
Instruction-Based Molecular Graph Generation with Unified Text-Graph Diffusion ModelCode0
Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents—0
StringNET: Neural Network based Variational Method for Transition Pathways—0
Open-Source Molecular Processing Pipeline for Generating Molecules—0
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
DeepMol: An Automated Machine and Deep Learning Framework for Computational ChemistrCode2
SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learningCode0
Molecular relaxation by reverse diffusion with time step predictionCode1
ChemReasoner: Heuristic Search over a Large Language Model's Knowledge Space using Quantum-Chemical FeedbackCode2
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
MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflowsCode1
Monte Carlo Thought Search: Large Language Model Querying for Complex Scientific Reasoning in Catalyst DesignCode1
Show:102550
← PrevPage 2 of 5Next →

No leaderboard results yet.