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Showing 1–50 of 122 papers

TitleStatusHype
Spherical Channels for Modeling Atomic InteractionsCode4
Modeling Molecular Structures with Intrinsic Diffusion ModelsCode3
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force FieldsCode3
The dark side of the forces: assessing non-conservative force models for atomistic machine learningCode2
ChemCrow: Augmenting large-language models with chemistry toolsCode2
Torsional Diffusion for Molecular Conformer GenerationCode2
ChemReasoner: Heuristic Search over a Large Language Model's Knowledge Space using Quantum-Chemical FeedbackCode2
Chemformer: a pre-trained transformer for computational chemistryCode2
DeepMol: An Automated Machine and Deep Learning Framework for Computational ChemistrCode2
Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy HessiansCode1
Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline MaterialsCode1
TorsionNet: A Reinforcement Learning Approach to Sequential Conformer SearchCode1
Learning Gradient Fields for Molecular Conformation GenerationCode1
Can Graph Neural Networks Count Substructures?Code1
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
Model free variable importance for high dimensional dataCode1
Molecular relaxation by reverse diffusion with time step predictionCode1
Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment ContrastCode1
Embrace rejection: Kernel matrix approximation by accelerated randomly pivoted CholeskyCode1
Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property PredictionCode1
Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive SparsityCode1
Efficient Conformal Prediction via Cascaded Inference with Expanded AdmissionCode1
End-to-End Differentiable Molecular Mechanics Force Field ConstructionCode1
Unlocking Chemical Insights: Superior Molecular Representations from Intermediate Encoder LayersCode0
Transfer learning for chemically accurate interatomic neural network potentialsCode0
Conformal Prediction Sets with Limited False PositivesCode0
T-Rex: Text-assisted Retrosynthesis PredictionCode0
Uncertainty Estimation for Molecules: Desiderata and MethodsCode0
Beyond MD17: the reactive xxMD datasetCode0
GEM-2: Next Generation Molecular Property Prediction Network by Modeling Full-range Many-body InteractionsCode0
Flexible dual-branched message passing neural network for quantum mechanical property prediction with molecular conformationCode0
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
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman NetworkCode0
Molecule Property Prediction and Classification with Graph HypernetworksCode0
MolOpt: Autonomous Molecular Geometry Optimization using Multi-Agent Reinforcement LearningCode0
SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learningCode0
Mitigating Exposure Bias in Score-Based Generation of Molecular ConformationsCode0
An Exploration of Conditioning Methods in Graph Neural NetworksCode0
Improving Molecular Pretraining with Complementary FeaturizationsCode0
Instruction-Based Molecular Graph Generation with Unified Text-Graph Diffusion ModelCode0
Deep Spatial Learning with Molecular VibrationCode0
Physics-Informed Weakly Supervised Learning for Interatomic PotentialsCode0
Generalizing Neural Wave FunctionsCode0
First-principles molecular structure search with a genetic algorithmCode0
Gold-standard solutions to the Schrödinger equation using deep learning: How much physics do we need?Code0
Integrating convolutional layers and biformer network with forward-forward and backpropagation trainingCode0
Deep Learning for Computational Chemistry—0
A Transformer Model for Predicting Chemical Reaction Products from Generic Templates—0
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