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Computational chemistry

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Showing 1–50 of 122 papers

TitleStatusHype
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 and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive SparsityCode1
Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy HessiansCode1
Efficient Transition State Searches by Freezing String Method with Graph Neural Network Potentials—0
The dark side of the forces: assessing non-conservative force models for atomistic machine learningCode2
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
Embrace rejection: Kernel matrix approximation by accelerated randomly pivoted CholeskyCode1
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
Assessing Non-Nested Configurations of Multifidelity Machine Learning for Quantum-Chemical Properties—0
Physics-Informed Weakly Supervised Learning for Interatomic PotentialsCode0
PlayMolecule pKAce: Small Molecule Protonation through Equivariant Neural Networks—0
Have ASkotch: A Neat Solution for Large-scale Kernel Ridge Regression—0
Diffusion Models in De Novo Drug Design—0
DeepMol: An Automated Machine and Deep Learning Framework for Computational ChemistrCode2
SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learningCode0
Molecular relaxation by reverse diffusion with time step predictionCode1
ChemReasoner: Heuristic Search over a Large Language Model's Knowledge Space using Quantum-Chemical FeedbackCode2
T-Rex: Text-assisted Retrosynthesis PredictionCode0
Navigating the Maize: Cyclic and conditional computational graphs for molecular simulation—0
Diffusion-Driven Generative Framework for Molecular Conformation Prediction—0
Micro-Macro Consistency in Multiscale Modeling: Score-Based Model Assisted Sampling of Fast/Slow Dynamical Systems—0
NMR Spectroscopy Can Help Accelerate Antiviral Drug Discovery Programs—0
Decoding the Molecular Universe -- Workshop Report—0
A Proposed Artificial Neural Network based Approach for Molecules Bitter Prediction—0
The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4—0
Machine learning for accuracy in density functional approximations—0
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
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