molecule generation

A Survey of Large Language Models for Text-Guided Molecular Discovery: From Molecule Generation to Optimization ACL 2026 BiMol-Diff: A Unified Diffusion Framework for Molecular Generation and Captioning ACL 2026 Constrained Molecule Generation Modelled Using the Grammar Constraint AAAI 2026 LiGen: Active Lipid Generation via a Molecular Language Model ACL 2026 SculptDrug: A Spatial Condition-Aware Bayesian Flow Model for Structure-based Drug Design AAAI 2026 Assay2Mol: Large Language Model-based Drug Design Using BioAssay Context EMNLP 2025 Atomas: Hierarchical Adaptive Alignment on Molecule-Text for Unified Molecule Understanding and Generation ICLR 2025 Bridging the Gap between Learning and Inference for Diffusion-Based Molecule Generation ACML 2025 Constrained Sequential Inference in Machine Learning Using Constraint Programming IJCAI 2025 Fragment and Geometry Aware Tokenization of Molecules for Structure-Based Drug Design Using Language Models ICLR 2025 Geometric Representation Condition Improves Equivariant Molecule Generation ICML 2025 How to Make Large Language Models Generate 100% Valid Molecules? EMNLP 2025 InstGAN: Instant Actor-Critic-Driven GAN for De Novo Molecule Generation and Property Optimization IJCAI 2025 Latent Bayesian Optimization via Autoregressive Normalizing Flows ICLR 2025 Learning Disentangled Equivariant Representation for Explicitly Controllable 3D Molecule Generation AAAI 2025 LIDDIA: Language-based Intelligent Drug Discovery Agent EMNLP 2025 MAGNet: Motif-Agnostic Generation of Molecules from Scaffolds ICLR 2025 Multi-domain Distribution Learning for De Novo Drug Design ICLR 2025 PAMol: Pocket-Aware Drug Design Method with Hypergraph Representation of Protein Pocket Structure and Feature Fusion IJCAI 2025 Training Free Guided Flow-Matching with Optimal Control ICLR 2025 Unified Molecule-Text Language Model with Discrete Token Representation IJCAI 2025 Unlocking Guidance for Discrete State-Space Diffusion and Flow Models ICLR 2025 3D-FuM: Benchmarking 3D Molecule Learning with Functional Groups IJCAI 2024 Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization NeurIPS 2024 Entropy-Reinforced Planning with Large Language Models for Drug Discovery ICML 2024