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Showing 51–100 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
A Topological Distance Measure between Multi-Fields for Classification and Analysis of Shapes and Data—0
Assessing Non-Nested Configurations of Multifidelity Machine Learning for Quantum-Chemical Properties—0
Molecular Conformation Generation via Shifting Scores—0
A Proposed Artificial Neural Network based Approach for Molecules Bitter Prediction—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
Application of generative autoencoder in de novo molecular design—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
Value-Added Chemical Discovery Using Reinforcement Learning—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
Transfer Learning for Scientific Data Chain Extraction in Small Chemical Corpus with BERT-CRF Model—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
A photonic chip-based machine learning approach for the prediction of molecular properties—0
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