conftrace_

molecular generation

78 papers

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Co-occurring keywords

diffusion model (3751) drug design (28) drug discovery (119) graph neural network (3962) variational autoencoder (1288) generative model (2892) reinforcement learning (4352) equivariant neural network (75) protein structure (59) molecule generation (58)

Papers

Hierarchical Structure-Property Alignment for Data-Efficient Molecular Generation and Editing AAAI 2026
CAML: A Conflict-Aware Molecular Language Model Merging Framework for Multi-Constraint Molecular Generation ACL 2026
Distributional Priors Guided Diffusion for Generating 3D Molecules in Low Data Regimes AAAI 2026
Graph VQ-Transformer (GVT): Fast and Accurate Molecular Generation via High-Fidelity Discrete Latents 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
CycleChemist: A Dual-Pronged Machine Learning Framework for Organic Photovoltaic Discovery AAAI 2026
Dynamic Geometric Equivariant Network for Full-Atom Antibody Design AAAI 2026
PepCCD: A Contrastive Conditioned Diffusion Framework for Target-Specific Peptide Generation AAAI 2026
Full-Atom Peptide Design via Riemannian–Euclidean Bayesian Flow Networks AAAI 2026
De Novo Molecular Generation from Mass Spectra via Many-Body Enhanced Diffusion AAAI 2026
VEDA: Generation of 3D Molecules via Variance-Exploding Diffusion with Annealing AAAI 2026
Synergy of GFlowNet and Protein Language Model Makes a Diverse Antibody Designer AAAI 2025
nach0-pc: Multi-task Language Model with Molecular Point Cloud Encoder AAAI 2025
Generative Flow Networks for Lead Optimization in Drug Design (Student Abstract) AAAI 2025
Advancing Retrosynthesis with Retrieval-Augmented Graph Generation AAAI 2025
LIDDIA: Language-based Intelligent Drug Discovery Agent EMNLP 2025
Phenotypic Profile-Informed Generation of Drug-Like Molecules via Dual-Channel Variational Autoencoders IJCAI 2025
Training Text-to-Molecule Models with Context-Aware Tokenization EMNLP 2025
Enhancing Generalizability in Molecular Conformation Generation with METRIZATION-Informed Geometric Diffusion Pretraining AAAI 2025
Diversity-Aware Reinforcement Learning for de novo Drug Design IJCAI 2025
FlexSBDD: Structure-Based Drug Design with Flexible Protein Modeling NIPS 2024
Language + Molecules EACL 2024
Discrete-state Continuous-time Diffusion for Graph Generation NIPS 2024
Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability NIPS 2024