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

Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation AAAI 2023
May the Force be with You: Unified Force-Centric Pre-Training for 3D Molecular Conformations NIPS 2023
CrysGNN: Distilling Pre-trained Knowledge to Enhance Property Prediction for Crystalline Materials AAAI 2023
Fragment-based Pretraining and Finetuning on Molecular Graphs NIPS 2023
Improving Self-supervised Molecular Representation Learning using Persistent Homology NIPS 2023
ProteinNPT: Improving Protein Property Prediction and Design with Non-Parametric Transformers NIPS 2023
Multilingual Molecular Representation Learning via Contrastive Pre-training ACL 2022
LIMO: Latent Inceptionism for Targeted Molecule Generation ICML 2022
Modelling Commonsense Properties Using Pre-Trained Bi-Encoders COLING 2022
Learning Instance-Level N-Ary Semantic Knowledge At Scale For Robots Operating in Everyday Environments RSS 2021
MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization AAAI 2021
Improving Molecular Design by Stochastic Iterative Target Augmentation ICML 2020
Self-Supervised Graph Transformer on Large-Scale Molecular Data NIPS 2020