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Computational chemistry

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Showing 51–100 of 122 papers

TitleStatusHype
Acquiring and Adapting Priors for Novel Tasks via Neural Meta-Architectures—0
Active Learning for Saddle Point Calculation—0
Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching—0
A Graph to Graphs Framework for Retrosynthesis Prediction—0
AI and Machine Learning Approaches for Predicting Nanoparticles Toxicity The Critical Role of Physiochemical Properties—0
Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations—0
A large language model-type architecture for high-dimensional molecular potential energy surfaces—0
A photonic chip-based machine learning approach for the prediction of molecular properties—0
Application of generative autoencoder in de novo molecular design—0
A Proposed Artificial Neural Network based Approach for Molecules Bitter Prediction—0
Assessing Non-Nested Configurations of Multifidelity Machine Learning for Quantum-Chemical Properties—0
A Topological Distance Measure between Multi-Fields for Classification and Analysis of Shapes and Data—0
A Transformer Model for Predicting Chemical Reaction Products from Generic Templates—0
ChemGraph: An Agentic Framework for Computational Chemistry Workflows—0
Auto-ADMET: An Effective and Interpretable AutoML Method for Chemical ADMET Property Prediction—0
SnCQA: A hardware-efficient equivariant quantum convolutional circuit architecture—0
Boosting Heterogeneous Catalyst Discovery by Structurally Constrained Deep Learning Models—0
Catalysis distillation neural network for the few shot open catalyst challenge—0
Combining resampling and reweighting for faithful stochastic optimization—0
Compressive Fourier collocation methods for high-dimensional diffusion equations with periodic boundary conditions—0
Decoding the Molecular Universe -- Workshop Report—0
Deep Learning for Computational Chemistry—0
DeepPCM: Predicting Protein-Ligand Binding using Unsupervised Learned Representations—0
Multitask machine learning of collective variables for enhanced sampling of rare events—0
Navigating the Maize: Cyclic and conditional computational graphs for molecular simulation—0
Neural Energy Minimization for Molecular Conformation Optimization—0
NMR Spectroscopy Can Help Accelerate Antiviral Drug Discovery Programs—0
Non-autoregressive electron flow generation for reaction prediction—0
Open-Source Molecular Processing Pipeline for Generating Molecules—0
Physics-Guided Machine Learning for Scientific Discovery: An Application in Simulating Lake Temperature Profiles—0
Physics Guided RNNs for Modeling Dynamical Systems: A Case Study in Simulating Lake Temperature Profiles—0
Pixel Chem: A Representation for Predicting Material Properties with Neural Network—0
PlayMolecule pKAce: Small Molecule Protonation through Equivariant Neural Networks—0
PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry—0
Predicting Molecular Conformation via Dynamic Graph Score Matching—0
Pre-trained Molecular Language Models with Random Functional Group Masking—0
REBIND: Enhancing ground-state molecular conformation via force-based graph rewiring—0
PaccMann^RL: Designing anticancer drugs from transcriptomic data via reinforcement learning—0
Riemannian Denoising Score Matching for Molecular Structure Optimization with Accurate Energy—0
StringNET: Neural Network based Variational Method for Transition Pathways—0
The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4—0
The loss of the property of locality of the kernel in high-dimensional Gaussian process regression on the example of the fitting of molecular potential energy surfaces—0
Towards Robust Deep Neural Networks—0
Towards Run Time Estimation of the Gaussian Chemistry Code for SEAGrid Science Gateway—0
Trading Coverage for Precision: Conformal Prediction with Limited False Discoveries—0
Transfer Learning for Scientific Data Chain Extraction in Small Chemical Corpus with BERT-CRF Model—0
Value-Added Chemical Discovery Using Reinforcement Learning—0
Molecular Conformation Generation via Shifting Scores—0
Mitigating Exposure Bias in Score-Based Generation of Molecular ConformationsCode0
Integrating convolutional layers and biformer network with forward-forward and backpropagation trainingCode0
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