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Property Prediction

Property prediction involves forecasting or estimating a molecule's inherent physical and chemical properties based on information derived from its structural characteristics. It facilitates high-throughput evaluation of an extensive array of molecular properties, enabling the virtual screening of compounds. Additionally, it provides the means to predict the unknown attributes of new molecules, thereby bolstering research efficiency and reducing development times.

Papers

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Showing 401–450 of 691 papers

TitleStatusHype
HeMeNet: Heterogeneous Multichannel Equivariant Network for Protein Multitask Learning—0
AlloyBERT: Alloy Property Prediction with Large Language Models—0
A Straightforward Gradient-Based Approach for High-Tc Superconductor Design: Leveraging Domain Knowledge via Adaptive Constraints—0
Graph Neural Networks for Carbon Dioxide Adsorption Prediction in Aluminium-Exchanged ZeolitesCode0
Contextualized Messages Boost Graph RepresentationsCode0
Complete and Efficient Graph Transformers for Crystal Material Property Prediction—0
Self-Consistency Training for Density-Functional-Theory Hamiltonian Prediction—0
Representing Molecules as Random Walks Over Interpretable Grammars—0
Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints—0
Molecule Design by Latent Prompt Transformer—0
Material Microstructure Design Using VAE-Regression with Multimodal Prior—0
BBA: Bi-Modal Behavioral Alignment for Reasoning with Large Vision-Language Models—0
An Equivariant Pretrained Transformer for Unified 3D Molecular Representation Learning—0
Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic Survey—0
Neural Slot Interpreters: Grounding Object Semantics in Emergent Slot Representations—0
Diverse Explanations From Data-Driven and Domain-Driven Perspectives in the Physical SciencesCode0
Graph Multi-Similarity Learning for Molecular Property Prediction—0
MolPLA: A Molecular Pretraining Framework for Learning Cores, R-Groups and their Linker JointsCode0
Enhancing Molecular Property Prediction with Auxiliary Learning and Task-Specific AdaptationCode0
ADA-GNN: Atom-Distance-Angle Graph Neural Network for Crystal Material Property Prediction—0
Accelerating Material Property Prediction using Generically Complete Isometry InvariantsCode0
Speak It Out: Solving Symbol-Related Problems with Symbol-to-Language Conversion for Language ModelsCode0
Structure-based out-of-distribution (OOD) materials property prediction: a benchmark studyCode0
TwinBooster: Synergising Large Language Models with Barlow Twins and Gradient Boosting for Enhanced Molecular Property PredictionCode0
Graph-level Protein Representation Learning by Structure Knowledge Refinement—0
Graph Neural Networks for Surfactant Multi-Property PredictionCode0
Deep-ELA: Deep Exploratory Landscape Analysis with Self-Supervised Pretrained Transformers for Single- and Multi-Objective Continuous Optimization ProblemsCode0
Integrating Chemical Language and Molecular Graph in Multimodal Fused Deep Learning for Drug Property Prediction—0
AdaMR: Adaptable Molecular Representation for Unified Pre-training Strategy—0
Molecular Property Prediction Based on Graph Structure Learning—0
Pre-training of Molecular GNNs via Conditional Boltzmann Generator—0
Bridging the Semantic-Numerical Gap: A Numerical Reasoning Method of Cross-modal Knowledge Graph for Material Property Prediction—0
SE(3)-Invariant Multiparameter Persistent Homology for Chiral-Sensitive Molecular Property Prediction—0
Enhancing Molecular Property Prediction via Mixture of Collaborative ExpertsCode0
Provable Adversarial Robustness for Group Equivariant Tasks: Graphs, Point Clouds, Molecules, and More—0
MultiModal-Learning for Predicting Molecular Properties: A Framework Based on Image and Graph Structures—0
GlycoNMR: Dataset and benchmarks for NMR chemical shift prediction of carbohydrates with graph neural networks—0
Coarse-Grained Configurational Polymer Fingerprints for Property Prediction using Machine LearningCode0
Multiparameter Persistent Homology for Molecular Property Prediction—0
Unsupervised Musical Object Discovery from AudioCode0
Advancing Drug Discovery with Enhanced Chemical Understanding via Asymmetric Contrastive Multimodal LearningCode0
Object-Centric Learning with Slot Mixture ModuleCode0
Identifying Semantic Component for Robust Molecular Property PredictionCode0
Uncertainty Quantification in Multivariable Regression for Material Property Prediction with Bayesian Neural NetworksCode0
Sliced Denoising: A Physics-Informed Molecular Pre-Training Method—0
Attacking Graph Neural Networks with Bit Flips: Weisfeiler and Lehman Go Indifferent—0
Sliceformer: Make Multi-head Attention as Simple as Sorting in Discriminative TasksCode0
Unsupervised Learning of Molecular Embeddings for Enhanced Clustering and Emergent Properties for Chemical Compounds—0
Conformal Drug Property Prediction with Density Estimation under Covariate Shift—0
Protein 3D Graph Structure Learning for Robust Structure-based Protein Property Prediction—0
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