conftrace_

property prediction

38 papers

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Co-occurring keywords

graph neural network (3962) molecular representation (64) molecular representation learning (25) drug discovery (119) self-supervised learning (3777) molecular property prediction (84) generative model (2892) representation learning (6206) molecule generation (58) contrastive learning (4032)

Papers

GenMatLab: A Generative Platform for Inverse Materials Design AAAI 2026
Hierarchical Structure-Property Alignment for Data-Efficient Molecular Generation and Editing AAAI 2026
A Denoising Pre-training Framework for Accelerating Novel Material Discovery AAAI 2025
Bi-level Contrastive Learning for Knowledge-Enhanced Molecule Representations AAAI 2025
MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights AAAI 2025
polyBART: A Chemical Linguist for Polymer Property Prediction and Generative Design EMNLP 2025
3D Denoisers Are Good 2D Teachers: Molecular Pretraining via Denoising and Cross-Modal Distillation AAAI 2025
MolTailor: Tailoring Chemical Molecular Representation to Specific Tasks via Text Prompts AAAI 2024
MANDREL: Modular Reinforcement Learning Pipelines for Material Discovery AAAI 2024
HAGO-Net: Hierarchical Geometric Message Passing for Molecular Representation Learning AAAI 2024
Graph Neural Networks Need Cluster-Normalize-Activate Modules NIPS 2024
3D-FuM: Benchmarking 3D Molecule Learning with Functional Groups IJCAI 2024
A probability contrastive learning framework for 3D molecular representation learning NIPS 2024
Adjusting Interpretable Dimensions in Embedding Space with Human Judgments NAACL 2024
Molecule Design by Latent Prompt Transformer NIPS 2024
NLPeople at L+M-24 Shared Task: An Ensembled Approach for Molecule Captioning from SMILES ACL 2024
A Diffusion-Based Pre-training Framework for Crystal Property Prediction AAAI 2024
Set-based Neural Network Encoding Without Weight Tying NIPS 2024
Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability NIPS 2024
Molecule Design by Latent Space Energy-Based Modeling and Gradual Distribution Shifting UAI 2023
Exploring Chemical Space with Score-based Out-of-distribution Generation ICML 2023
Foundation Model for Material Science AAAI 2023
Efficient Approximations of Complete Interatomic Potentials for Crystal Property Prediction ICML 2023
A Systematic Survey of Chemical Pre-trained Models IJCAI 2023
Graph-based Molecular Representation Learning IJCAI 2023