conftrace_

molecule generation

58 papers

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Co-occurring keywords

generative model (2892) diffusion model (3751) drug discovery (119) variational autoencoder (1288) graph neural network (3962) graph generation (109) drug design (28) latent space (854) molecular generation (78) large language model (13587)

Papers

Navigating Chemical Space with Latent Flows NIPS 2024
Molecule Generation with Fragment Retrieval Augmentation NIPS 2024
3D-FuM: Benchmarking 3D Molecule Learning with Functional Groups IJCAI 2024
Score-based 3D molecule generation with neural fields NIPS 2024
Geometric Trajectory Diffusion Models NIPS 2024
Reprogramming Pretrained Target-Specific Diffusion Models for Dual-Target Drug Design NIPS 2024
Geometric-Facilitated Denoising Diffusion Model for 3D Molecule Generation AAAI 2024
Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation NIPS 2023
Geometric Latent Diffusion Models for 3D Molecule Generation ICML 2023
Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D ICML 2023
DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design ICML 2023
Autoregressive Diffusion Model for Graph Generation ICML 2023
MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation ICML 2023
Functional-Group-Based Diffusion for Pocket-Specific Molecule Generation and Elaboration NIPS 2023
Molecule Design by Latent Space Energy-Based Modeling and Gradual Distribution Shifting UAI 2023
Transformer-based Objective-reinforced Generative Adversarial Network to Generate Desired Molecules IJCAI 2022
LIMO: Latent Inceptionism for Targeted Molecule Generation ICML 2022
Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations ICML 2022
Path-Aware and Structure-Preserving Generation of Synthetically Accessible Molecules ICML 2022
Molecule Generation by Principal Subgraph Mining and Assembling NIPS 2022
Diffusion-based Molecule Generation with Informative Prior Bridges NIPS 2022
Equivariant Diffusion for Molecule Generation in 3D ICML 2022
PluGeN: Multi-Label Conditional Generation from Pre-trained Models AAAI 2022
Translation between Molecules and Natural Language EMNLP 2022
NEVAE: A Deep Generative Model for Molecular Graphs JMLR 2020