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Computational chemistry

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Showing 51–75 of 122 papers

TitleStatusHype
The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4—0
Generative artificial intelligence for computational chemistry: a roadmap to predicting emergent phenomena—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
Graph Fourier Neural ODEs: Modeling Spatial-temporal Multi-scales in Molecular Dynamics—0
Have ASkotch: A Neat Solution for Large-scale Kernel Ridge Regression—0
Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents—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
SnCQA: A hardware-efficient equivariant quantum convolutional circuit architecture—0
Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching—0
Innovative Drug-like Molecule Generation from Flow-based Generative Model—0
Active Learning for Saddle Point Calculation—0
Acquiring and Adapting Priors for Novel Tasks via Neural Meta-Architectures—0
Jointly learning relevant subgraph patterns and nonlinear models of their indicators—0
Language models in molecular discovery—0
Latent Conservative Objective Models for Data-Driven Crystal Structure Prediction—0
Auto-ADMET: An Effective and Interpretable AutoML Method for Chemical ADMET Property Prediction—0
Learning Invariances with Generalised Input-Convex Neural Networks—0
A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges—0
Machine Learned Force Fields: Fundamentals, its reach, and challenges—0
Machine learning for accuracy in density functional approximations—0
Machine Learning Force Fields—0
Micro-Macro Consistency in Multiscale Modeling: Score-Based Model Assisted Sampling of Fast/Slow Dynamical Systems—0
Towards Robust Deep Neural Networks—0
A Transformer Model for Predicting Chemical Reaction Products from Generic Templates—0
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