SOTAVerified

Computational chemistry

Papers

Showing 125 of 122 papers

TitleStatusHype
Spherical Channels for Modeling Atomic InteractionsCode4
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force FieldsCode3
Modeling Molecular Structures with Intrinsic Diffusion ModelsCode3
The dark side of the forces: assessing non-conservative force models for atomistic machine learningCode2
DeepMol: An Automated Machine and Deep Learning Framework for Computational ChemistrCode2
ChemReasoner: Heuristic Search over a Large Language Model's Knowledge Space using Quantum-Chemical FeedbackCode2
ChemCrow: Augmenting large-language models with chemistry toolsCode2
Chemformer: a pre-trained transformer for computational chemistryCode2
Torsional Diffusion for Molecular Conformer GenerationCode2
TorsionNet: A Reinforcement Learning Approach to Sequential Conformer SearchCode1
Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property PredictionCode1
Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline MaterialsCode1
Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy HessiansCode1
Molecular relaxation by reverse diffusion with time step predictionCode1
Model free variable importance for high dimensional dataCode1
Monte Carlo Thought Search: Large Language Model Querying for Complex Scientific Reasoning in Catalyst DesignCode1
Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment ContrastCode1
End-to-End Differentiable Molecular Mechanics Force Field ConstructionCode1
Can Graph Neural Networks Count Substructures?Code1
MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflowsCode1
Learning Gradient Fields for Molecular Conformation GenerationCode1
Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive SparsityCode1
Embrace rejection: Kernel matrix approximation by accelerated randomly pivoted CholeskyCode1
Efficient Conformal Prediction via Cascaded Inference with Expanded AdmissionCode1
A Transformer Model for Predicting Chemical Reaction Products from Generic Templates0
Show:102550
← PrevPage 1 of 5Next →

No leaderboard results yet.