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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 401–425 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
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