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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 301–325 of 691 papers

TitleStatusHype
PACIA: Parameter-Efficient Adapter for Few-Shot Molecular Property PredictionCode0
Molecular Graph Representation Learning Integrating Large Language Models with Domain-specific Small ModelsCode0
Molecular geometric deep learningCode0
Molecular Graph Representation Learning via Structural Similarity InformationCode0
Implicit Geometry and Interaction Embeddings Improve Few-Shot Molecular Property PredictionCode0
DeeperGCN: All You Need to Train Deeper GCNsCode0
Deep-ELA: Deep Exploratory Landscape Analysis with Self-Supervised Pretrained Transformers for Single- and Multi-Objective Continuous Optimization ProblemsCode0
Graph-wise Common Latent Factor Extraction for Unsupervised Graph Representation LearningCode0
DYMAG: Rethinking Message Passing Using Dynamical-systems-based WaveformsCode0
Data-Efficient Molecular Generation with Hierarchical Textual InversionCode0
MatMMFuse: Multi-Modal Fusion model for Material Property PredictionCode0
Data-Driven Self-Supervised Graph Representation LearningCode0
Materials property prediction using symmetry-labeled graphs as atomic-position independent descriptorsCode0
MolCap-Arena: A Comprehensive Captioning Benchmark on Language-Enhanced Molecular Property PredictionCode0
Graph Neural Networks for Surfactant Multi-Property PredictionCode0
Cuvis.Ai: An Open-Source, Low-Code Software Ecosystem for Hyperspectral Processing and ClassificationCode0
Identifying Semantic Component for Robust Molecular Property PredictionCode0
Leveraging large language models for nano synthesis mechanism explanation: solid foundations or mere conjectures?Code0
Learning Hierarchical Interaction for Accurate Molecular Property PredictionCode0
Large-Scale Knowledge Integration for Enhanced Molecular Property PredictionCode0
Advancing Drug Discovery with Enhanced Chemical Understanding via Asymmetric Contrastive Multimodal LearningCode0
Accelerating Material Property Prediction using Generically Complete Isometry InvariantsCode0
Graph Anisotropic DiffusionCode0
Interpreting the Syntactic and Social Elements of the Tweet Representations via Elementary Property Prediction TasksCode0
D-HYPR: Harnessing Neighborhood Modeling and Asymmetry Preservation for Digraph Representation LearningCode0
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