SOTAVerified

Computational chemistry

Papers

Recently AddedMost HypedMost ActiveNeeds VerificationMost Verified

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
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
Torsional Diffusion for Molecular Conformer GenerationCode2
Chemformer: a pre-trained transformer for computational chemistryCode2
Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive SparsityCode1
Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy HessiansCode1
Embrace rejection: Kernel matrix approximation by accelerated randomly pivoted CholeskyCode1
Molecular relaxation by reverse diffusion with time step predictionCode1
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
Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline MaterialsCode1
Model free variable importance for high dimensional dataCode1
Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property PredictionCode1
Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment ContrastCode1
Learning Gradient Fields for Molecular Conformation GenerationCode1
End-to-End Differentiable Molecular Mechanics Force Field ConstructionCode1
Efficient Conformal Prediction via Cascaded Inference with Expanded AdmissionCode1
TorsionNet: A Reinforcement Learning Approach to Sequential Conformer SearchCode1
Can Graph Neural Networks Count Substructures?Code1
Acquiring and Adapting Priors for Novel Tasks via Neural Meta-Architectures—0
Unlocking Chemical Insights: Superior Molecular Representations from Intermediate Encoder LayersCode0
ChemGraph: An Agentic Framework for Computational Chemistry Workflows—0
Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations—0
El Agente: An Autonomous Agent for Quantum Chemistry—0
Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching—0
Machine Learned Force Fields: Fundamentals, its reach, and challenges—0
A Transformer Model for Predicting Chemical Reaction Products from Generic Templates—0
Integrating convolutional layers and biformer network with forward-forward and backpropagation trainingCode0
Auto-ADMET: An Effective and Interpretable AutoML Method for Chemical ADMET Property Prediction—0
Efficient Transition State Searches by Freezing String Method with Graph Neural Network Potentials—0
Euclidean Fast Attention: Machine Learning Global Atomic Representations at Linear Cost—0
A large language model-type architecture for high-dimensional molecular potential energy surfaces—0
Riemannian Denoising Score Matching for Molecular Structure Optimization with Accurate Energy—0
Energy-GNoME: A Living Database of Selected Materials for Energy Applications—0
Graph Fourier Neural ODEs: Modeling Spatial-temporal Multi-scales in Molecular Dynamics—0
Pre-trained Molecular Language Models with Random Functional Group Masking—0
REBIND: Enhancing ground-state molecular conformation via force-based graph rewiring—0
How Do Large Language Models Understand Graph Patterns? A Benchmark for Graph Pattern Comprehension—0
Mitigating Exposure Bias in Score-Based Generation of Molecular ConformationsCode0
AI and Machine Learning Approaches for Predicting Nanoparticles Toxicity The Critical Role of Physiochemical Properties—0
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
Show:102550
← PrevPage 1 of 3Next →

No leaderboard results yet.