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

SculptDrug: A Spatial Condition-Aware Bayesian Flow Model for Structure-based Drug Design AAAI 2026
Constrained Molecule Generation Modelled Using the Grammar Constraint AAAI 2026
LiGen: Active Lipid Generation via a Molecular Language Model ACL 2026
BiMol-Diff: A Unified Diffusion Framework for Molecular Generation and Captioning ACL 2026
A Survey of Large Language Models for Text-Guided Molecular Discovery: From Molecule Generation to Optimization ACL 2026
Unified Molecule-Text Language Model with Discrete Token Representation IJCAI 2025
Assay2Mol: Large Language Model-based Drug Design Using BioAssay Context EMNLP 2025
Constrained Sequential Inference in Machine Learning Using Constraint Programming IJCAI 2025
InstGAN: Instant Actor-Critic-Driven GAN for De Novo Molecule Generation and Property Optimization IJCAI 2025
How to Make Large Language Models Generate 100% Valid Molecules? EMNLP 2025
LIDDIA: Language-based Intelligent Drug Discovery Agent EMNLP 2025
PAMol: Pocket-Aware Drug Design Method with Hypergraph Representation of Protein Pocket Structure and Feature Fusion IJCAI 2025
Learning Disentangled Equivariant Representation for Explicitly Controllable 3D Molecule Generation AAAI 2025
Lang2Mol-Diff: A Diffusion-Based Generative Model for Language-to-Molecule Translation Leveraging SELFIES Representation ACL 2024
Free-form Flows: Make Any Architecture a Normalizing Flow AISTATS 2024
Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization NIPS 2024
Text-Guided Molecule Generation with Diffusion Language Model AAAI 2024
3D-FuM: Benchmarking 3D Molecule Learning with Functional Groups IJCAI 2024
GxVAEs: Two Joint VAEs Generate Hit Molecules from Gene Expression Profiles AAAI 2024
Reprogramming Pretrained Target-Specific Diffusion Models for Dual-Target Drug Design NIPS 2024
Molecule Design by Latent Prompt Transformer NIPS 2024
Repurformer: Transformers for Repurposing-Aware Molecule Generation ACL 2024
Geometric Trajectory Diffusion Models NIPS 2024
Score-based 3D molecule generation with neural fields NIPS 2024
QVAE-Mole: The Quantum VAE with Spherical Latent Variable Learning for 3-D Molecule Generation NIPS 2024