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Showing 51–100 of 122 papers

TitleStatusHype
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
SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learningCode0
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
Latent Conservative Objective Models for Data-Driven Crystal Structure Prediction—0
PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry—0
Language models in molecular discovery—0
Molecular Conformation Generation via Shifting Scores—0
MolOpt: Autonomous Molecular Geometry Optimization using Multi-Agent Reinforcement LearningCode0
Beyond MD17: the reactive xxMD datasetCode0
A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges—0
Uncertainty Estimation for Molecules: Desiderata and MethodsCode0
Catalysis distillation neural network for the few shot open catalyst challenge—0
An Exploration of Conditioning Methods in Graph Neural NetworksCode0
A Topological Distance Measure between Multi-Fields for Classification and Analysis of Shapes and Data—0
Generalizing Neural Wave FunctionsCode0
HOAX: A Hyperparameter Optimization Algorithm Explorer for Neural Networks—0
Transfer learning for chemically accurate interatomic neural network potentialsCode0
SnCQA: A hardware-efficient equivariant quantum convolutional circuit architecture—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
Innovative Drug-like Molecule Generation from Flow-based Generative Model—0
Improving Molecular Pretraining with Complementary FeaturizationsCode0
GEM-2: Next Generation Molecular Property Prediction Network by Modeling Full-range Many-body InteractionsCode0
Boosting Heterogeneous Catalyst Discovery by Structurally Constrained Deep Learning Models—0
Compressive Fourier collocation methods for high-dimensional diffusion equations with periodic boundary conditions—0
Gold-standard solutions to the Schrödinger equation using deep learning: How much physics do we need?Code0
Learning Invariances with Generalised Input-Convex Neural Networks—0
A photonic chip-based machine learning approach for the prediction of molecular properties—0
Conformal Prediction Sets with Limited False PositivesCode0
Predicting Molecular Conformation via Dynamic Graph Score Matching—0
Trading Coverage for Precision: Conformal Prediction with Limited False Discoveries—0
Neural Energy Minimization for Molecular Conformation Optimization—0
Active Learning for Saddle Point Calculation—0
Flexible dual-branched message passing neural network for quantum mechanical property prediction with molecular conformationCode0
Combining resampling and reweighting for faithful stochastic optimization—0
Few-shot Conformal Prediction with Auxiliary TasksCode0
Non-autoregressive electron flow generation for reaction prediction—0
Multitask machine learning of collective variables for enhanced sampling of rare events—0
Deep Spatial Learning with Molecular VibrationCode0
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