conftrace_

molecular representation learning

25 papers

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Also known as

MRL

Co-occurring keywords

graph neural network (3962) molecular representation (64) property prediction (38) self-supervised learning (3777) molecular property prediction (84) drug discovery (119) contrastive learning (4032) message passing (579) molecular conformation (9) 3d molecular structure (13)

Papers

Atom-level Adaptive Receptive Fields: A Pruning-Based Encoder for 2D Molecular Graphs (Student Abstract) AAAI 2026
HSA-Net: Hierarchical and Structure-Aware Framework for Efficient and Scalable Molecular Language Modeling AAAI 2026
PharmaQA: Prompt-Based Molecular Representation Learning via Pharmacophore-Oriented Question Answering AAAI 2026
Enhancing Molecular Representation Learning Through the Combination of 3D and 2D Graph Machine Learning (Student Abstract) AAAI 2025
MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights AAAI 2025
Bridging the Gap Between Molecule and Textual Descriptions via Substructure-aware Alignment EMNLP 2025
Association Pattern-enhanced Molecular Representation Learning AAAI 2025
SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning NIPS 2024
A probability contrastive learning framework for 3D molecular representation learning NIPS 2024
HAGO-Net: Hierarchical Geometric Message Passing for Molecular Representation Learning AAAI 2024
MolTailor: Tailoring Chemical Molecular Representation to Specific Tasks via Text Prompts AAAI 2024
Towards Physically Reliable Molecular Representation Learning UAI 2023
SaVeNet: A Scalable Vector Network for Enhanced Molecular Representation Learning NIPS 2023
Graph-based Molecular Representation Learning IJCAI 2023
May the Force be with You: Unified Force-Centric Pre-Training for 3D Molecular Conformations NIPS 2023
Learning Invariant Molecular Representation in Latent Discrete Space NIPS 2023
Uncovering Neural Scaling Laws in Molecular Representation Learning NIPS 2023
LagNet: Deep Lagrangian Mechanics for Plug-and-Play Molecular Representation Learning AAAI 2023
Interpretable Chirality-Aware Graph Neural Network for Quantitative Structure Activity Relationship Modeling in Drug Discovery AAAI 2023
Multilingual Molecular Representation Learning via Contrastive Pre-training ACL 2022
Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks ICML 2022
Molecular Contrastive Learning with Chemical Element Knowledge Graph AAAI 2022
Learning Substructure Invariance for Out-of-Distribution Molecular Representations NIPS 2022
Deep Molecular Representation Learning via Fusing Physical and Chemical Information NIPS 2021
Self-Supervised Graph Transformer on Large-Scale Molecular Data NIPS 2020