Browse State-of-the-Art › Drug Discovery › Papers, page 9
Drug Discovery
Papers archive 2025-07-28
archive papers tagged: 1,337 · with a code link: 566 · where Syntology ran a sample: 182 (146 with a run with no instrument failure, 36 where every run was a failure of Syntology's instrument) Syntology
Show: all tagged papersonly where code ran (182 of 1,337 tagged: 146 with a run with no instrument failure, 36 where every run was a failure of Syntology's instrument)
Page 9 of 14: papers 801 to 900 of 1,337, in archive order: by repositories listed in the archive (most first), then newest first, not by stars (the archive holds no stars, so PwC's “Social” and “Latest” sorts cannot be reproduced). Papers that list no repository come after every paper that lists one.
Papers without a page here are shown as plain text. A Syntology line reads “N ran (of which C constructed an object rather than computing a result; K with no instrument failure: H honoured, V violated, P with no contract checked; I where Syntology's instrument failed) · U unverified”; the figure “where Syntology's instrument failed” counts failures of Syntology's instrument, not of the code. When the archive marks a repository official for the paper, the line starts with that repository's state (the archive's flag, not a verdict on who wrote the code); hover it for the repositories the samples that ran came from. Abstracts are on each paper's page.
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GraphPrint: Extracting Features from 3D Protein Structure for Drug Target Affinity Prediction15 Jul 2024 0 repositories listed
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On Machine Learning Approaches for Protein-Ligand Binding Affinity Prediction15 Jul 2024 0 repositories listed
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Pre-training with Fractional Denoising to Enhance Molecular Property Prediction14 Jul 2024 0 repositories listed
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A deep graph model for the signed interaction prediction in biological network10 Jul 2024 0 repositories listed
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Token-Mol 1.0: Tokenized drug design with large language model10 Jul 2024 0 repositories listed
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Data-centric challenges with the application and adoption of artificial intelligence for drug discovery6 Jul 2024 0 repositories listed
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Reinforcement Learning for Sequence Design Leveraging Protein Language Models3 Jul 2024 0 repositories listed
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AI-driven Alternative Medicine: A Novel Approach to Drug Discovery and Repurposing2 Jul 2024 0 repositories listed
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Leveraging Latent Evolutionary Optimization for Targeted Molecule Generation2 Jul 2024 0 repositories listed
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Enabling Regional Explainability by Automatic and Model-agnostic Rule Extraction25 Jun 2024 0 repositories listed
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A Comprehensive Review of Emerging Approaches in Machine Learning for De Novo PROTAC Design24 Jun 2024 0 repositories listed
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AntibodyFlow: Normalizing Flow Model for Designing Antibody Complementarity-Determining Regions19 Jun 2024 0 repositories listed
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Geometric-informed GFlowNets for Structure-Based Drug Design16 Jun 2024 0 repositories listed
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Automatically Labeling $200B Life-Saving Datasets: A Large Clinical Trial Outcome Benchmark13 Jun 2024 0 repositories listed
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Human-level molecular optimization driven by mol-gene evolution13 Jun 2024 0 repositories listed
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Scoreformer: A Surrogate Model For Large-Scale Prediction of Docking Scores13 Jun 2024 0 repositories listed
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Graph-Based Bidirectional Transformer Decision Threshold Adjustment Algorithm for Class-Imbalanced Molecular Data10 Jun 2024 0 repositories listed
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Tx-LLM: A Large Language Model for Therapeutics10 Jun 2024 0 repositories listed
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Diffusion Models in De Novo Drug Design7 Jun 2024 0 repositories listed
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GENIE: Watermarking Graph Neural Networks for Link Prediction7 Jun 2024 0 repositories listed
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Benchmarking AlphaFold3's protein-protein complex accuracy and machine learning prediction reliability for binding free energy changes upon mutation6 Jun 2024 0 repositories listed
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BEACON: A Bayesian Optimization Strategy for Novelty Search in Expensive Black-Box Systems5 Jun 2024 0 repositories listed
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Deep asymmetric mixture model for unsupervised cell segmentation3 Jun 2024 0 repositories listed
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MoFormer: Multi-objective Antimicrobial Peptide Generation Based on Conditional Transformer Joint Multi-modal Fusion Descriptor3 Jun 2024 0 repositories listed
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Scaffold Splits Overestimate Virtual Screening Performance2 Jun 2024 0 repositories listed
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UniIF: Unified Molecule Inverse Folding29 May 2024 0 repositories listed
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Multi-level Interaction Modeling for Protein Mutational Effect Prediction28 May 2024 0 repositories listed
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Explainable Molecular Property Prediction: Aligning Chemical Concepts with Predictions via Language Models25 May 2024 0 repositories listed
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A Cross-Field Fusion Strategy for Drug-Target Interaction Prediction23 May 2024 0 repositories listed
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PILOT: Equivariant diffusion for pocket conditioned de novo ligand generation with multi-objective guidance via importance sampling23 May 2024 0 repositories listed
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Regressor-free Molecule Generation to Support Drug Response Prediction23 May 2024 0 repositories listed
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QComp: A QSAR-Based Data Completion Framework for Drug Discovery20 May 2024 0 repositories listed
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Towards Graph Contrastive Learning: A Survey and Beyond20 May 2024 0 repositories listed
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Fully Automated OCT-based Tissue Screening System15 May 2024 0 repositories listed
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Design Requirements for Human-Centered Graph Neural Network Explanations11 May 2024 0 repositories listed
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Collaborative Intelligence in Sequential Experiments: A Human-in-the-Loop Framework for Drug Discovery7 May 2024 0 repositories listed
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DrugLLM: Open Large Language Model for Few-shot Molecule Generation7 May 2024 0 repositories listed
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Synthetic Data from Diffusion Models Improve Drug Discovery Prediction6 May 2024 0 repositories listed
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Discovering intrinsic multi-compartment pharmacometric models using Physics Informed Neural Networks30 Apr 2024 0 repositories listed
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Quantifying Nematodes through Images: Datasets, Models, and Baselines of Deep Learning30 Apr 2024 0 repositories listed
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Bridging the Fairness Divide: Achieving Group and Individual Fairness in Graph Neural Networks26 Apr 2024 0 repositories listed
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Season combinatorial intervention predictions with Salt & Peper25 Apr 2024 0 repositories listed
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Molecular Docking via Weighted Subgraph Isomorphism on Quantum Annealers19 Apr 2024 0 repositories listed
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On the Scalability of GNNs for Molecular Graphs17 Apr 2024 0 repositories listed
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Physical formula enhanced multi-task learning for pharmacokinetics prediction16 Apr 2024 0 repositories listed
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Latent Chemical Space Searching for Plug-in Multi-objective Molecule Generation10 Apr 2024 0 repositories listed
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GeoDirDock: Guiding Docking Along Geodesic Paths9 Apr 2024 0 repositories listed
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AUTODIFF: Autoregressive Diffusion Modeling for Structure-based Drug Design2 Apr 2024 0 repositories listed
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HeMeNet: Heterogeneous Multichannel Equivariant Network for Protein Multitask Learning2 Apr 2024 0 repositories listed
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Is Meta-training Really Necessary for Molecular Few-Shot Learning ?2 Apr 2024 0 repositories listed
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Molecular Generative Adversarial Network with Multi-Property Optimization29 Mar 2024 0 repositories listed
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Expanding Chemical Representation with k-mers and Fragment-based Fingerprints for Molecular Fingerprinting28 Mar 2024 0 repositories listed
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EndToEndML: An Open-Source End-to-End Pipeline for Machine Learning Applications27 Mar 2024 0 repositories listed
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Bioinformatics and Biomedical Informatics with ChatGPT: Year One Review22 Mar 2024 0 repositories listed
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Exploring the Potential of Large Language Models in Graph Generation21 Mar 2024 0 repositories listed
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Leap: molecular synthesisability scoring with intermediates14 Mar 2024 0 repositories listed
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MolBind: Multimodal Alignment of Language, Molecules, and Proteins13 Mar 2024 0 repositories listed
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Advances of Deep Learning in Protein Science: A Comprehensive Survey8 Mar 2024 0 repositories listed
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Bridging Text and Molecule: A Survey on Multimodal Frameworks for Molecule7 Mar 2024 0 repositories listed
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DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization7 Mar 2024 0 repositories listed
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Drug Resistance Predictions Based on a Directed Flag Transformer5 Mar 2024 0 repositories listed
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Deep Mapper: Efficient Visualization of Plausible Conformational Pathways29 Feb 2024 0 repositories listed
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An Autonomous Large Language Model Agent for Chemical Literature Data Mining20 Feb 2024 0 repositories listed
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An Equivariant Pretrained Transformer for Unified 3D Molecular Representation Learning20 Feb 2024 0 repositories listed
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A novel molecule generative model of VAE combined with Transformer for unseen structure generation19 Feb 2024 0 repositories listed
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Generative AI for Controllable Protein Sequence Design: A Survey16 Feb 2024 0 repositories listed
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MFBind: a Multi-Fidelity Approach for Evaluating Drug Compounds in Practical Generative Modeling16 Feb 2024 0 repositories listed
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Emerging Opportunities of Using Large Language Models for Translation Between Drug Molecules and Indications14 Feb 2024 0 repositories listed
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Learning Interpretable Policies in Hindsight-Observable POMDPs through Partially Supervised Reinforcement Learning14 Feb 2024 0 repositories listed
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Improving Molecule Generation and Drug Discovery with a Knowledge-enhanced Generative Model13 Feb 2024 0 repositories listed
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Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search12 Feb 2024 0 repositories listed
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Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic Survey11 Feb 2024 0 repositories listed
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Learning immune receptor representations with protein language models6 Feb 2024 0 repositories listed
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Enhancing Neural Subset Selection: Integrating Background Information into Set Representations5 Feb 2024 0 repositories listed
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Graph Multi-Similarity Learning for Molecular Property Prediction31 Jan 2024 0 repositories listed
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A large dataset curation and benchmark for drug target interaction30 Jan 2024 0 repositories listed
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Fast Dual-Regularized Autoencoder for Sparse Biological Data30 Jan 2024 0 repositories listed
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PepGB: Facilitating peptide drug discovery via graph neural networks26 Jan 2024 0 repositories listed
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Machine Learning Modeling Of SiRNA Structure-Potency Relationship With Applications Against Sars-Cov-2 Spike Gene18 Jan 2024 0 repositories listed
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Advancing bioinformatics with large language models: components, applications and perspectives8 Jan 2024 0 repositories listed
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Accelerating Discovery of Novel and Bioactive Ligands With Pharmacophore-Informed Generative Models2 Jan 2024 0 repositories listed
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Integrating Chemical Language and Molecular Graph in Multimodal Fused Deep Learning for Drug Property Prediction29 Dec 2023 0 repositories listed
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Hybrid quantum cycle generative adversarial network for small molecule generation28 Dec 2023 0 repositories listed
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Molecular Property Prediction Based on Graph Structure Learning28 Dec 2023 0 repositories listed
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FSscore: A Machine Learning-based Synthetic Feasibility Score Leveraging Human Expertise20 Dec 2023 0 repositories listed
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CoCoGen: Physically-Consistent and Conditioned Score-based Generative Models for Forward and Inverse Problems16 Dec 2023 0 repositories listed
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Automating reward function configuration for drug design15 Dec 2023 0 repositories listed
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Morphological Profiling for Drug Discovery in the Era of Deep Learning13 Dec 2023 0 repositories listed
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SE(3)-Invariant Multiparameter Persistent Homology for Chiral-Sensitive Molecular Property Prediction12 Dec 2023 0 repositories listed
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Molecule Joint Auto-Encoding: Trajectory Pretraining with 2D and 3D Diffusion6 Dec 2023 0 repositories listed
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MATE-Pred: Multimodal Attention-based TCR-Epitope interaction Predictor5 Dec 2023 0 repositories listed
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Protein Language Model-Powered 3D Ligand Binding Site Prediction from Protein Sequence5 Dec 2023 0 repositories listed
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AI in Pharma for Personalized Sequential Decision-Making: Methods, Applications and Opportunities30 Nov 2023 0 repositories listed
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HeTriNet: Heterogeneous Graph Triplet Attention Network for Drug-Target-Disease Interaction30 Nov 2023 0 repositories listed
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NMR Spectroscopy Can Help Accelerate Antiviral Drug Discovery Programs29 Nov 2023 0 repositories listed
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From Byte to Bench to Bedside: Molecular Dynamics Simulations and Drug Discovery28 Nov 2023 0 repositories listed
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MultiModal-Learning for Predicting Molecular Properties: A Framework Based on Image and Graph Structures28 Nov 2023 0 repositories listed
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Target-Free Compound Activity Prediction via Few-Shot Learning27 Nov 2023 0 repositories listed
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Benchmarking Toxic Molecule Classification using Graph Neural Networks and Few Shot Learning22 Nov 2023 0 repositories listed
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An Assessment of PC-mer's Performance in Alignment-Free Phylogenetic Tree Construction21 Nov 2023 0 repositories listed