property prediction

Set-based Neural Network Encoding Without Weight Tying NeurIPS 2024 Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets ICLR 2024 Training-free Multi-objective Diffusion Model for 3D Molecule Generation ICLR 2024 A Systematic Survey of Chemical Pre-trained Models IJCAI 2023 Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation AAAI 2023 CrysGNN: Distilling Pre-trained Knowledge to Enhance Property Prediction for Crystalline Materials AAAI 2023 Efficient Approximations of Complete Interatomic Potentials for Crystal Property Prediction ICML 2023 Exploring Chemical Space with Score-based Out-of-distribution Generation ICML 2023 Foundation Model for Material Science AAAI 2023 Fragment-based Pretraining and Finetuning on Molecular Graphs NeurIPS 2023 Graph-based Molecular Representation Learning IJCAI 2023 Improving Self-supervised Molecular Representation Learning using Persistent Homology NeurIPS 2023 May the Force be with You: Unified Force-Centric Pre-Training for 3D Molecular Conformations NeurIPS 2023 Molecule Design by Latent Space Energy-Based Modeling and Gradual Distribution Shifting UAI 2023 ProteinNPT: Improving Protein Property Prediction and Design with Non-Parametric Transformers NeurIPS 2023 Chemical-Reaction-Aware Molecule Representation Learning ICLR 2022 LIMO: Latent Inceptionism for Targeted Molecule Generation ICML 2022 Modelling Commonsense Properties Using Pre-Trained Bi-Encoders COLING 2022 Multilingual Molecular Representation Learning via Contrastive Pre-training ACL 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 NeurIPS 2020