conftrace_

drug discovery

119 papers

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Co-occurring keywords

graph neural network (3962) molecular generation (78) molecular representation (64) molecule generation (58) large language model (13587) contrastive learning (4032) diffusion model (3751) virtual screening (11) molecular property prediction (84) language model (4599)

Papers

Generative Flow Networks for Lead Optimization in Drug Design (Student Abstract) AAAI 2025
Learning Disentangled Equivariant Representation for Explicitly Controllable 3D Molecule Generation AAAI 2025
Enhancing LLM-Based Molecular Captioning with Molecular Fingerprints AACL 2025
InstructMol: Multi-Modal Integration for Building a Versatile and Reliable Molecular Assistant in Drug Discovery COLING 2025
MuCoS: Efficient Drug–Target Discovery via Multi-Context-Aware Sampling in Knowledge Graphs ACL 2025
MADD: Multi-Agent Drug Discovery Orchestra EMNLP 2025
Training Text-to-Molecule Models with Context-Aware Tokenization EMNLP 2025
Assay2Mol: Large Language Model-based Drug Design Using BioAssay Context EMNLP 2025
M²N: A Progressive Macro-to-Micro 3D Modeling Scheme for Unveiling Drug-Target Affinity AAAI 2025
Learning Cross-Domain Representations for Transferable Drug Perturbations on Single-Cell Transcriptional Responses AAAI 2025
AgentDrug: Utilizing Large Language Models in an Agentic Workflow for Zero-Shot Molecular Optimization EMNLP 2025
GraPPI: A Retrieve-Divide-Solve GraphRAG Framework for Large-scale Protein-protein Interaction Exploration NAACL 2025
Knowledge Enhanced Representation Learning for Drug Discovery AAAI 2024
Enhancing Cross Text-Molecule Learning by Self-Augmentation ACL 2024
Association Pattern-aware Fusion for Biological Entity Relationship Prediction NIPS 2024
MapLE: Matching Molecular Analogues Promptly with Low Computational Resources by Multi-Metrics Evaluation (Student Abstract) AAAI 2024
TurboHopp: Accelerated Molecule Scaffold Hopping with Consistency Models NIPS 2024
SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning NIPS 2024
Genetic-guided GFlowNets for Sample Efficient Molecular Optimization NIPS 2024
On the Scalability of GNNs for Molecular Graphs NIPS 2024
FlexMol: A Flexible Toolkit for Benchmarking Molecular Relational Learning NIPS 2024
S-MolSearch: 3D Semi-supervised Contrastive Learning for Bioactive Molecule Search NIPS 2024
Generating Novel Leads for Drug Discovery Using LLMs with Logical Feedback AAAI 2024
RGFN: Synthesizable Molecular Generation Using GFlowNets NIPS 2024
Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability NIPS 2024