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molecular generation

110 papers

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Co-occurring keywords · papers mentioning both

diffusion model (28) drug discovery (24) drug design (21) graph neural network (21) generative model (16) reinforcement learning (11) variational autoencoder (9) graph generation (8) equivariant neural network (7) generative flow network (6)

Papers

CAML: A Conflict-Aware Molecular Language Model Merging Framework for Multi-Constraint Molecular Generation ACL 2026 CycleChemist: A Dual-Pronged Machine Learning Framework for Organic Photovoltaic Discovery AAAI 2026 De Novo Molecular Generation from Mass Spectra via Many-Body Enhanced Diffusion AAAI 2026 Distributional Priors Guided Diffusion for Generating 3D Molecules in Low Data Regimes AAAI 2026 Dynamic Geometric Equivariant Network for Full-Atom Antibody Design AAAI 2026 Full-Atom Peptide Design via Riemannian–Euclidean Bayesian Flow Networks AAAI 2026 Graph VQ-Transformer (GVT): Fast and Accurate Molecular Generation via High-Fidelity Discrete Latents AAAI 2026 Hierarchical Structure-Property Alignment for Data-Efficient Molecular Generation and Editing AAAI 2026 Invariant Conditional Molecular Generation Under Distribution Shift AAAI 2026 MSAnchor: De Novo Molecular Generation from Mass Spectrometry Data with Anchor-Extended Molecular Scaffolds AAAI 2026 PepCCD: A Contrastive Conditioned Diffusion Framework for Target-Specific Peptide Generation AAAI 2026 VEDA: Generation of 3D Molecules via Variance-Exploding Diffusion with Annealing AAAI 2026 Advancing Retrosynthesis with Retrieval-Augmented Graph Generation AAAI 2025 Beyond Squared Error: Exploring Loss Design for Enhanced Training of Generative Flow Networks ICLR 2025 CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph ICLR 2025 Chemistry-Inspired Diffusion with Non-Differentiable Guidance ICLR 2025 Controlled Generation with Equivariant Variational Flow Matching ICML 2025 Diversity-Aware Reinforcement Learning for de novo Drug Design IJCAI 2025 Enhancing Generalizability in Molecular Conformation Generation with METRIZATION-Informed Geometric Diffusion Pretraining AAAI 2025 Generative Flow Networks for Lead Optimization in Drug Design (Student Abstract) AAAI 2025 Generative Flows on Synthetic Pathway for Drug Design ICLR 2025 InversionGNN: A Dual Path Network for Multi-Property Molecular Optimization ICLR 2025 LIDDIA: Language-based Intelligent Drug Discovery Agent EMNLP 2025 MADGEN: Mass-Spec attends to De Novo Molecular generation ICLR 2025 MING: A Functional Approach to Learning Molecular Generative Models AISTATS 2025