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Showing 51–100 of 122 papers

TitleStatusHype
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
Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline MaterialsCode1
Catalysis distillation neural network for the few shot open catalyst challenge—0
An Exploration of Conditioning Methods in Graph Neural NetworksCode0
ChemCrow: Augmenting large-language models with chemistry toolsCode2
A Topological Distance Measure between Multi-Fields for Classification and Analysis of Shapes and Data—0
Modeling Molecular Structures with Intrinsic Diffusion ModelsCode3
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
Model free variable importance for high dimensional dataCode1
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
Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property PredictionCode1
Boosting Heterogeneous Catalyst Discovery by Structurally Constrained Deep Learning Models—0
Spherical Channels for Modeling Atomic InteractionsCode4
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force FieldsCode3
Compressive Fourier collocation methods for high-dimensional diffusion equations with periodic boundary conditions—0
Torsional Diffusion for Molecular Conformer GenerationCode2
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
Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment ContrastCode1
Conformal Prediction Sets with Limited False PositivesCode0
Chemformer: a pre-trained transformer for computational chemistryCode2
Predicting Molecular Conformation via Dynamic Graph Score Matching—0
Neural Energy Minimization for Molecular Conformation Optimization—0
Trading Coverage for Precision: Conformal Prediction with Limited False Discoveries—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
Learning Gradient Fields for Molecular Conformation GenerationCode1
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
Machine Learning Force Fields—0
End-to-End Differentiable Molecular Mechanics Force Field ConstructionCode1
Efficient Conformal Prediction via Cascaded Inference with Expanded AdmissionCode1
TorsionNet: A Reinforcement Learning Approach to Sequential Conformer SearchCode1
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