SOTAVerified

Computational chemistry

Papers

Recently AddedMost HypedMost ActiveNeeds VerificationMost Verified

Showing 1–50 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
ChemReasoner: Heuristic Search over a Large Language Model's Knowledge Space using Quantum-Chemical FeedbackCode2
ChemCrow: Augmenting large-language models with chemistry toolsCode2
DeepMol: An Automated Machine and Deep Learning Framework for Computational ChemistrCode2
Chemformer: a pre-trained transformer for computational chemistryCode2
The dark side of the forces: assessing non-conservative force models for atomistic machine learningCode2
Torsional Diffusion for Molecular Conformer GenerationCode2
Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy HessiansCode1
Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment ContrastCode1
Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline MaterialsCode1
TorsionNet: A Reinforcement Learning Approach to Sequential Conformer SearchCode1
Can Graph Neural Networks Count Substructures?Code1
Model free variable importance for high dimensional dataCode1
Monte Carlo Thought Search: Large Language Model Querying for Complex Scientific Reasoning in Catalyst DesignCode1
Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive SparsityCode1
End-to-End Differentiable Molecular Mechanics Force Field ConstructionCode1
Efficient Conformal Prediction via Cascaded Inference with Expanded AdmissionCode1
MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflowsCode1
Molecular relaxation by reverse diffusion with time step predictionCode1
Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property PredictionCode1
Embrace rejection: Kernel matrix approximation by accelerated randomly pivoted CholeskyCode1
Learning Gradient Fields for Molecular Conformation GenerationCode1
Beyond MD17: the reactive xxMD datasetCode0
Uncertainty Estimation for Molecules: Desiderata and MethodsCode0
Conformal Prediction Sets with Limited False PositivesCode0
Unlocking Chemical Insights: Superior Molecular Representations from Intermediate Encoder LayersCode0
Transfer learning for chemically accurate interatomic neural network potentialsCode0
Flexible dual-branched message passing neural network for quantum mechanical property prediction with molecular conformationCode0
T-Rex: Text-assisted Retrosynthesis PredictionCode0
Few-shot Conformal Prediction with Auxiliary TasksCode0
Chemception: A Deep Neural Network with Minimal Chemistry Knowledge Matches the Performance of Expert-developed QSAR/QSPR ModelsCode0
SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learningCode0
MolOpt: Autonomous Molecular Geometry Optimization using Multi-Agent Reinforcement LearningCode0
Molecule Property Prediction and Classification with Graph HypernetworksCode0
Physics-Informed Weakly Supervised Learning for Interatomic PotentialsCode0
Mitigating Exposure Bias in Score-Based Generation of Molecular ConformationsCode0
An Exploration of Conditioning Methods in Graph Neural NetworksCode0
Instruction-Based Molecular Graph Generation with Unified Text-Graph Diffusion ModelCode0
Improving Molecular Pretraining with Complementary FeaturizationsCode0
Integrating convolutional layers and biformer network with forward-forward and backpropagation trainingCode0
Deep Spatial Learning with Molecular VibrationCode0
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman NetworkCode0
Generalizing Neural Wave FunctionsCode0
First-principles molecular structure search with a genetic algorithmCode0
Deep Learning for Computational Chemistry—0
A Transformer Model for Predicting Chemical Reaction Products from Generic Templates—0
Decoding the Molecular Universe -- Workshop Report—0
A Topological Distance Measure between Multi-Fields for Classification and Analysis of Shapes and Data—0
Show:102550
← PrevPage 1 of 3Next →

No leaderboard results yet.