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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
Chemformer: a pre-trained transformer for computational chemistryCode2
DeepMol: An Automated Machine and Deep Learning Framework for Computational ChemistrCode2
ChemCrow: Augmenting large-language models with chemistry toolsCode2
ChemReasoner: Heuristic Search over a Large Language Model's Knowledge Space using Quantum-Chemical FeedbackCode2
Torsional Diffusion for Molecular Conformer GenerationCode2
Model free variable importance for high dimensional dataCode1
Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive SparsityCode1
Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy HessiansCode1
Can Graph Neural Networks Count Substructures?Code1
End-to-End Differentiable Molecular Mechanics Force Field ConstructionCode1
Efficient Conformal Prediction via Cascaded Inference with Expanded AdmissionCode1
Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property PredictionCode1
Molecular relaxation by reverse diffusion with time step predictionCode1
Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline MaterialsCode1
Embrace rejection: Kernel matrix approximation by accelerated randomly pivoted CholeskyCode1
Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment ContrastCode1
Learning Gradient Fields for Molecular Conformation GenerationCode1
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
TorsionNet: A Reinforcement Learning Approach to Sequential Conformer SearchCode1
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
Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations—0
Deep Learning for Computational Chemistry—0
Active Learning for Saddle Point Calculation—0
Compressive Fourier collocation methods for high-dimensional diffusion equations with periodic boundary conditions—0
Combining resampling and reweighting for faithful stochastic optimization—0
Assessing Non-Nested Configurations of Multifidelity Machine Learning for Quantum-Chemical Properties—0
AI and Machine Learning Approaches for Predicting Nanoparticles Toxicity The Critical Role of Physiochemical Properties—0
FPScreen: A Rapid Similarity Search Tool for Massive Molecular Library Based on Molecular Fingerprint Comparison—0
A Proposed Artificial Neural Network based Approach for Molecules Bitter Prediction—0
HOAX: A Hyperparameter Optimization Algorithm Explorer for Neural Networks—0
How Do Large Language Models Understand Graph Patterns? A Benchmark for Graph Pattern Comprehension—0
ChemGraph: An Agentic Framework for Computational Chemistry Workflows—0
Euclidean Fast Attention: Machine Learning Global Atomic Representations at Linear Cost—0
Application of generative autoencoder in de novo molecular design—0
Graph Fourier Neural ODEs: Modeling Spatial-temporal Multi-scales in Molecular Dynamics—0
Ensembling classification models based on phalanxes of variables with applications in drug discovery—0
Exact Reconstruction of Euclidean Distance Geometry Problem Using Low-rank Matrix Completion—0
Energy-GNoME: A Living Database of Selected Materials for Energy Applications—0
A Graph to Graphs Framework for Retrosynthesis Prediction—0
Catalysis distillation neural network for the few shot open catalyst challenge—0
A photonic chip-based machine learning approach for the prediction of molecular properties—0
Have ASkotch: A Neat Solution for Large-scale Kernel Ridge Regression—0
El Agente: An Autonomous Agent for Quantum Chemistry—0
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