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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 11 of 14: papers 1,001 to 1,100 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.

• Predicting Molecule-Target Interaction by Learning Biomedical Network and Molecule Representations
  2 Feb 2023 0 repositories listed
• Large Language Models for Biomedical Knowledge Graph Construction: Information extraction from EMR notes
  29 Jan 2023 0 repositories listed
• Everything is Connected: Graph Neural Networks
  19 Jan 2023 0 repositories listed
• Hybrid quantum-classical convolutional neural networks to improve molecular protein binding affinity predictions
  16 Jan 2023 0 repositories listed
• A survey on Organoid Image Analysis Platforms
  6 Jan 2023 0 repositories listed
• Protein-Ligand Complex Generator & Drug Screening via Tiered Tensor Transform
  3 Jan 2023 0 repositories listed
• Synthesis-driven design of 3D molecules for structure-based drug discovery using geometric transformers
  31 Dec 2022 0 repositories listed
• Structure-based drug discovery with deep learning
  26 Dec 2022 0 repositories listed
• On How AI Needs to Change to Advance the Science of Drug Discovery
  23 Dec 2022 0 repositories listed
• GraphIX: Graph-based In silico XAI(explainable artificial intelligence) for drug repositioning from biopharmaceutical network
  21 Dec 2022 0 repositories listed
• Economic impacts of AI-augmented R&D
  15 Dec 2022 0 repositories listed
• Hybrid Quantum Generative Adversarial Networks for Molecular Simulation and Drug Discovery
  15 Dec 2022 0 repositories listed
• Molecular Graph Generation by Decomposition and Reassembling
  11 Dec 2022 0 repositories listed
• The Role of AI in Drug Discovery: Challenges, Opportunities, and Strategies
  8 Dec 2022 0 repositories listed
• Improving Molecule Properties Through 2-Stage VAE
  6 Dec 2022 0 repositories listed
• Machine Learning Scoring Functions for Drug Discoveries from Experimental and Computer-Generated Protein-Ligand Structures: Towards Per-Target Scoring Functions
  6 Dec 2022 0 repositories listed
• Energy-based Generative Models for Target-specific Drug Discovery
  5 Dec 2022 0 repositories listed
• A Deep Learning Approach to the Prediction of Drug Side-Effects on Molecular Graphs
  30 Nov 2022 0 repositories listed
• KGML-xDTD: A Knowledge Graph-based Machine Learning Framework for Drug Treatment Prediction and Mechanism Description
  30 Nov 2022 0 repositories listed
• Molecular Joint Representation Learning via Multi-modal Information
  25 Nov 2022 0 repositories listed
• Variational Quantum Algorithms for Chemical Simulation and Drug Discovery
  15 Nov 2022 0 repositories listed
• Drug-target affinity prediction method based on consistent expression of heterogeneous data
  13 Nov 2022 0 repositories listed
• Application of Graph Neural Networks and graph descriptors for graph classification
  7 Nov 2022 0 repositories listed
• ToDD: Topological Compound Fingerprinting in Computer-Aided Drug Discovery
  7 Nov 2022 0 repositories listed
• Recent Developments in Structure-Based Virtual Screening Approaches
  6 Nov 2022 0 repositories listed
• MolE: a molecular foundation model for drug discovery
  3 Nov 2022 0 repositories listed
• CCS Explorer: Relevance Prediction, Extractive Summarization, and Named Entity Recognition from Clinical Cohort Studies
  1 Nov 2022 0 repositories listed
• Evaluating Point-Prediction Uncertainties in Neural Networks for Drug Discovery
  31 Oct 2022 0 repositories listed
• Drug repositioning for Alzheimer's disease with transfer learning
  27 Oct 2022 0 repositories listed
• Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties
  26 Oct 2022 0 repositories listed
• Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES
  22 Oct 2022 0 repositories listed
• A Methodology for the Prediction of Drug Target Interaction using CDK Descriptors
  20 Oct 2022 0 repositories listed
• Multibody molecular docking on a quantum annealer
  20 Oct 2022 0 repositories listed
• Structure-based drug design with geometric deep learning
  19 Oct 2022 0 repositories listed
• PEMP: Leveraging Physics Properties to Enhance Molecular Property Prediction
  18 Oct 2022 0 repositories listed
• A Transformer-based Generative Model for De Novo Molecular Design
  17 Oct 2022 0 repositories listed
• Conditional Neural Processes for Molecules
  17 Oct 2022 0 repositories listed
• Industry-Scale Orchestrated Federated Learning for Drug Discovery
  17 Oct 2022 0 repositories listed
• Substructure-Atom Cross Attention for Molecular Representation Learning
  15 Oct 2022 0 repositories listed
• Scalable lipid droplet microarray fabrication, validation, and screening
  13 Oct 2022 0 repositories listed
• E3Bind: An End-to-End Equivariant Network for Protein-Ligand Docking
  12 Oct 2022 0 repositories listed
• Modular Flows: Differential Molecular Generation
  12 Oct 2022 0 repositories listed
• Antibody Representation Learning for Drug Discovery
  5 Oct 2022 0 repositories listed
• Accurate, reliable and interpretable solubility prediction of druglike molecules with attention pooling and Bayesian learning
  29 Sep 2022 0 repositories listed
• Causal inference in drug discovery and development
  29 Sep 2022 0 repositories listed
• MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction
  27 Sep 2022 0 repositories listed
• VDDB: a comprehensive resource and machine learning platform for antiviral drug discovery
  17 Sep 2022 0 repositories listed
• Can Pre-trained Models Really Learn Better Molecular Representations for AI-aided Drug Discovery?
  21 Aug 2022 0 repositories listed
• A biologically-inspired multi-modal evaluation of molecular generative machine learning
  20 Aug 2022 0 repositories listed
• Improving Small Molecule Generation using Mutual Information Machine
  18 Aug 2022 0 repositories listed
• Widely Used and Fast De Novo Drug Design by a Protein Sequence-Based Reinforcement Learning Model
  14 Aug 2022 0 repositories listed
• Cloud-Based Real-Time Molecular Screening Platform with MolFormer
  13 Aug 2022 0 repositories listed
• Bridging the gap between target-based and cell-based drug discovery with a graph generative multi-task model
  9 Aug 2022 0 repositories listed
• Comparison of semi-supervised learning methods for High Content Screening quality control
  9 Aug 2022 0 repositories listed
• An Optimal Likelihood Free Method for Biological Model Selection
  3 Aug 2022 0 repositories listed
• Graph neural networks for the prediction of molecular structure-property relationships
  25 Jul 2022 0 repositories listed
• RIBBON: Cost-Effective and QoS-Aware Deep Learning Model Inference using a Diverse Pool of Cloud Computing Instances
  23 Jul 2022 0 repositories listed
• Does GNN Pretraining Help Molecular Representation?
  13 Jul 2022 0 repositories listed
• Graph Neural Network Bandits
  13 Jul 2022 0 repositories listed
• Multi-scale Sinusoidal Embeddings Enable Learning on High Resolution Mass Spectrometry Data
  6 Jul 2022 0 repositories listed
• Pre-training Transformers for Molecular Property Prediction Using Reaction Prediction
  6 Jul 2022 0 repositories listed
• Optimally Weighted Ensembles of Regression Models: Exact Weight Optimization and Applications
  22 Jun 2022 0 repositories listed
• 0/1 Deep Neural Networks via Block Coordinate Descent
  19 Jun 2022 0 repositories listed
• Direct Generation of Protein Conformational Ensembles via Machine Learning
  19 Jun 2022 0 repositories listed
• Self-supervised Learning for Label Sparsity in Computational Drug Repositioning
  1 Jun 2022 0 repositories listed
• COIN: Co-Cluster Infomax for Bipartite Graphs
  31 May 2022 0 repositories listed
• Adaptive Sampling for Discovery
  30 May 2022 0 repositories listed
• Surrogate modeling for Bayesian optimization beyond a single Gaussian process
  27 May 2022 0 repositories listed
• Tyger: Task-Type-Generic Active Learning for Molecular Property Prediction
  23 May 2022 0 repositories listed
• De novo design of protein target specific scaffold-based Inhibitors via Reinforcement Learning
  21 May 2022 0 repositories listed
• HelixADMET: a robust and endpoint extensible ADMET system incorporating self-supervised knowledge transfer
  17 May 2022 0 repositories listed
• ProNet DB: A proteome-wise database for protein surface property representations and RNA-binding profiles
  16 May 2022 0 repositories listed
• Trustworthy Graph Neural Networks: Aspects, Methods and Trends
  16 May 2022 0 repositories listed
• High Performance of Gradient Boosting in Binding Affinity Prediction
  14 May 2022 0 repositories listed
• Collaborative Drug Discovery: Inference-level Data Protection Perspective
  13 May 2022 0 repositories listed
• Conditional β-VAE for De Novo Molecular Generation
  2 May 2022 0 repositories listed
• Conditional β-VAE for De Novo Molecular Generation
  1 May 2022 0 repositories listed
• 3D pride without 2D prejudice: Bias-controlled multi-level generative models for structure-based ligand design
  22 Apr 2022 0 repositories listed
• DiffMD: A Geometric Diffusion Model for Molecular Dynamics Simulations
  19 Apr 2022 0 repositories listed
• A Comprehensive Survey on Trustworthy Graph Neural Networks: Privacy, Robustness, Fairness, and Explainability
  18 Apr 2022 0 repositories listed
• DRFLM: Distributionally Robust Federated Learning with Inter-client Noise via Local Mixup
  16 Apr 2022 0 repositories listed
• Quantum Machine Learning Framework for Virtual Screening in Drug Discovery: a Prospective Quantum Advantage
  8 Apr 2022 0 repositories listed
• In-Pocket 3D Graphs Enhance Ligand-Target Compatibility in Generative Small-Molecule Creation
  5 Apr 2022 0 repositories listed
• MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design
  28 Mar 2022 0 repositories listed
• Meaningful machine learning models and machine-learned pharmacophores from fragment screening campaigns
  25 Mar 2022 0 repositories listed
• Non-equilibrium molecular geometries in graph neural networks
  7 Mar 2022 0 repositories listed
• A photonic chip-based machine learning approach for the prediction of molecular properties
  3 Mar 2022 0 repositories listed
• CandidateDrug4Cancer: An Open Molecular Graph Learning Benchmark on Drug Discovery for Cancer
  2 Mar 2022 0 repositories listed
• Interpretable Molecular Graph Generation via Monotonic Constraints
  28 Feb 2022 0 repositories listed
• Equivariant Graph Attention Networks for Molecular Property Prediction
  20 Feb 2022 0 repositories listed
• Modular multi-source prediction of drug side-effects with DruGNN
  15 Feb 2022 0 repositories listed
• Learning to Discover Medicines
  14 Feb 2022 0 repositories listed
• Novel prediction methods for virtual drug screening
  14 Feb 2022 0 repositories listed
• Automated Architecture Search for Brain-inspired Hyperdimensional Computing
  11 Feb 2022 0 repositories listed
• Target-aware Molecular Graph Generation
  10 Feb 2022 0 repositories listed
• Interactivity: the missing link between virtual reality technology and drug discovery pipelines
  8 Feb 2022 0 repositories listed
• Nonmyopic Multiclass Active Search with Diminishing Returns for Diverse Discovery
  8 Feb 2022 0 repositories listed
• Scalable Fragment-Based 3D Molecular Design with Reinforcement Learning
  1 Feb 2022 0 repositories listed
• SUGAR: Efficient Subgraph-level Training via Resource-aware Graph Partitioning
  31 Jan 2022 0 repositories listed
• AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel Cyclin-dependent Kinase 20 (CDK20) Small Molecule Inhibitor
  21 Jan 2022 0 repositories listed