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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 12 of 14: papers 1,101 to 1,200 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.

• Reinforcement Learning for Personalized Drug Discovery and Design for Complex Diseases: A Systems Pharmacology Perspective
  21 Jan 2022 0 repositories listed
• A robust kernel machine regression towards biomarker selection in multi-omics datasets of osteoporosis for drug discovery
  13 Jan 2022 0 repositories listed
• Machine Learning-enhanced Efficient Spectroscopic Ellipsometry Modeling
  1 Jan 2022 0 repositories listed
• Reversible Upper Confidence Bound Algorithm to Generate Diverse Optimized Candidates
  30 Dec 2021 0 repositories listed
• ToxTree: descriptor-based machine learning models for both hERG and Nav1.5 cardiotoxicity liability predictions
  27 Dec 2021 0 repositories listed
• How Much Space Has Been Explored? Measuring the Chemical Space Covered by Databases and Machine-Generated Molecules
  22 Dec 2021 0 repositories listed
• A molecular generative model with genetic algorithm and tree search for cancer samples
  16 Dec 2021 0 repositories listed
• Multimodal Pre-Training Model for Sequence-based Prediction of Protein-Protein Interaction
  9 Dec 2021 0 repositories listed
• Anchoring to Exemplars for Training Mixture-of-Expert Cell Embeddings
  6 Dec 2021 0 repositories listed
• Collective variable discovery in the age of machine learning: reality, hype and everything in between
  6 Dec 2021 0 repositories listed
• Sample-Efficient Generation of Novel Photo-acid Generator Molecules using a Deep Generative Model
  2 Dec 2021 0 repositories listed
• Functionally Regionalized Knowledge Transfer for Low-resource Drug Discovery
  1 Dec 2021 0 repositories listed
• Towards understanding retrosynthesis by energy-based models
  1 Dec 2021 0 repositories listed
• HelixMO: Sample-Efficient Molecular Optimization in Scene-Sensitive Latent Space
  30 Nov 2021 0 repositories listed
• Reliable Graph Neural Networks for Drug Discovery Under Distributional Shift
  25 Nov 2021 0 repositories listed
• Explainable Biomedical Recommendations via Reinforcement Learning Reasoning on Knowledge Graphs
  20 Nov 2021 0 repositories listed
• Scalable Variational Quantum Circuits for Autoencoder-based Drug Discovery
  15 Nov 2021 0 repositories listed
• SPECTRe: Substructure Processing, Enumeration, and Comparison Tool Resource: An efficient tool to encode all substructures of molecules represented in SMILES
  5 Nov 2021 0 repositories listed
• R-BERT-CNN: Drug-target interactions extraction from biomedical literature
  31 Oct 2021 0 repositories listed
• Learning physics confers pose-sensitivity in structure-based virtual screening
  28 Oct 2021 0 repositories listed
• Fragment-based Sequential Translation for Molecular Optimization
  26 Oct 2021 0 repositories listed
• Improved Drug-target Interaction Prediction with Intermolecular Graph Transformer
  14 Oct 2021 0 repositories listed
• Unifying Likelihood-free Inference with Black-box Optimization and Beyond
  6 Oct 2021 0 repositories listed
• Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design
  5 Oct 2021 0 repositories listed
• DRP-VEM: Drug repositioning prediction using voting ensemble
  1 Oct 2021 0 repositories listed
• Differentiable Scaffolding Tree for Molecule Optimization
  29 Sep 2021 0 repositories listed
• G³: Representation Learning and Generation for Geometric Graphs
  29 Sep 2021 0 repositories listed
• Generating Antimicrobial Peptides from Latent Secondary Structure Space
  29 Sep 2021 0 repositories listed
• Generating Realistic 3D Molecules with an Equivariant Conditional Likelihood Model
  29 Sep 2021 0 repositories listed
• GraphEBM: Towards Permutation Invariant and Multi-Objective Molecular Graph Generation
  29 Sep 2021 0 repositories listed
• Interpreting Molecule Generative Models for Interactive Molecule Discovery
  29 Sep 2021 0 repositories listed
• Metric Learning on Temporal Graphs via Few-Shot Examples
  29 Sep 2021 0 repositories listed
• MOG: Molecular Out-of-distribution Generation with Energy-based Models
  29 Sep 2021 0 repositories listed
• Trading Coverage for Precision: Conformal Prediction with Limited False Discoveries
  29 Sep 2021 0 repositories listed
• Improving Hit-finding: Multilabel Neural Architecture with DEL
  24 Sep 2021 0 repositories listed
• Multi-task Learning with Domain Knowledge for Molecular Property Prediction
  24 Sep 2021 0 repositories listed
• Regression modeling on DNA encoded libraries
  24 Sep 2021 0 repositories listed
• Optimal Decision Making in High-Throughput Virtual Screening Pipelines
  23 Sep 2021 0 repositories listed
• Differentiable Scaffolding Tree for Molecular Optimization
  22 Sep 2021 0 repositories listed
• An Interpretable Framework for Drug-Target Interaction with Gated Cross Attention
  17 Sep 2021 0 repositories listed
• The Neural Metric Factorization for Computational Drug Repositioning
  16 Sep 2021 0 repositories listed
• Scaffold-Induced Molecular Graph (SIMG): Effective Graph Sampling Methods for High-Throughput Computational Drug Discovery
  10 Sep 2021 0 repositories listed
• Characterizing interdisciplinarity in drug research: a translational science perspective
  4 Sep 2021 0 repositories listed
• Ligand-induced protein dynamics differences correlate with protein-ligand binding affinities: An unsupervised deep learning approach
  3 Sep 2021 0 repositories listed
• Hybrid quantum-classical machine learning for generative chemistry and drug design
  26 Aug 2021 0 repositories listed
• Neuromodulators in food ingredients: insights from network pharmacological evaluation of Ayurvedic herbs
  22 Aug 2021 0 repositories listed
• Network medicine in ovarian cancer: Topological properties to drug discovery
  15 Aug 2021 0 repositories listed
• Deep2Lead: A distributed deep learning application for small molecule lead optimization
  9 Aug 2021 0 repositories listed
• Geometric Deep Learning on Molecular Representations
  26 Jul 2021 0 repositories listed
• FANCA: In-Silico deleterious mutation analysis for early prediction of leukemia
  19 Jul 2021 0 repositories listed
• Machine Learning and Deep Learning Methods for Building Intelligent Systems in Medicine and Drug Discovery: A Comprehensive Survey
  19 Jul 2021 0 repositories listed
• Property-Aware Relation Networks for Few-Shot Molecular Property Prediction
  16 Jul 2021 0 repositories listed
• Medical Imaging with Deep Learning for COVID- 19 Diagnosis: A Comprehensive Review
  13 Jul 2021 0 repositories listed
• A Point Cloud-Based Deep Learning Strategy for Protein-Ligand Binding Affinity Prediction
  9 Jul 2021 0 repositories listed
• Toward Drug-Target Interaction Prediction via Ensemble Modeling and Transfer Learning
  2 Jul 2021 0 repositories listed
• A critical look at the current train/test split in machine learning
  8 Jun 2021 0 repositories listed
• Augmenting Molecular Deep Generative Models with Topological Data Analysis Representations
  8 Jun 2021 0 repositories listed
• MoleHD: Ultra-Low-Cost Drug Discovery using Hyperdimensional Computing
  5 Jun 2021 0 repositories listed
• Virtual Screening of Pharmaceutical Compounds with hERG Inhibitory Activity (Cardiotoxicity) using Ensemble Learning
  5 Jun 2021 0 repositories listed
• A Novel Framework Integrating AI Model and Enzymological Experiments Promotes Identification of SARS-CoV-2 3CL Protease Inhibitors and Activity-based Probe
  29 May 2021 0 repositories listed
• DMInet: An Accurate and Highly Flexible Deep Learning Framework for Drug Membrane Interaction with Membrane Selectivity
  27 May 2021 0 repositories listed
• A Knowledge Graph-Enhanced Tensor Factorisation Model for Discovering Drug Targets
  20 May 2021 0 repositories listed
• A Graph Neural Network Approach for Product Relationship Prediction
  12 May 2021 0 repositories listed
• Retro Drug Design: From Target Properties to Molecular Structures
  11 May 2021 0 repositories listed
• MEGADOCK-GUI: a GUI-based complete cross-docking tool for exploring protein-protein interactions
  8 May 2021 0 repositories listed
• Using the structural kinome to systematize kinase drug discovery
  27 Apr 2021 0 repositories listed
• Genetic Constrained Graph Variational Autoencoder for COVID-19 Drug Discovery
  23 Apr 2021 0 repositories listed
• High-dimensional near-optimal experiment design for drug discovery via Bayesian sparse sampling
  23 Apr 2021 0 repositories listed
• Drug Discovery Approaches using Quantum Machine Learning
  1 Apr 2021 0 repositories listed
• Contrastive Learning of Single-Cell Phenotypic Representations for Treatment Classification
  30 Mar 2021 0 repositories listed
• Knowledge-aware Contrastive Molecular Graph Learning
  24 Mar 2021 0 repositories listed
• Computational and Experimental Characterization of NF023, A Candidate Anticancer Compound Inhibiting cIAP2/TRAF2 Assembly
  19 Mar 2021 0 repositories listed
• Scaffold Embeddings: Learning the Structure Spanned by Chemical Fragments, Scaffolds and Compounds
  11 Mar 2021 0 repositories listed
• Molecular modeling with machine-learned universal potential functions
  6 Mar 2021 0 repositories listed
• Meta-Learning with Graph Neural Networks: Methods and Applications
  27 Feb 2021 0 repositories listed
• A mathematical modelling framework for the regulation of intra-cellular OCT4 in human pluripotent stem cells
  25 Feb 2021 0 repositories listed
• Sequence-based deep learning antibody design for in silico antibody affinity maturation
  21 Feb 2021 0 repositories listed
• A Simple Unified Framework for High Dimensional Bandit Problems
  18 Feb 2021 0 repositories listed
• Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2
  1 Feb 2021 0 repositories listed
• Neural representation and generation for RNA secondary structures
  1 Feb 2021 0 repositories listed
• Chemistry42: An AI-based platform for de novo molecular design
  22 Jan 2021 0 repositories listed
• Molecule Optimization by Explainable Evolution
  1 Jan 2021 0 repositories listed
• Semi-supervised regression with skewed data via adversarially forcing the distribution of predicted values
  1 Jan 2021 0 repositories listed
• A Survey on Neural Network Interpretability
  28 Dec 2020 0 repositories listed
• Learn molecular representations from large-scale unlabeled molecules for drug discovery
  21 Dec 2020 0 repositories listed
• Biomedical Knowledge Graph Refinement and Completion using Graph Representation Learning and Top-K Similarity Measure
  18 Dec 2020 0 repositories listed
• Molecular graph generation with Graph Neural Networks
  14 Dec 2020 0 repositories listed
• Factor Graph Molecule Network for Structure Elucidation
  10 Dec 2020 0 repositories listed
• Utilising Graph Machine Learning within Drug Discovery and Development
  9 Dec 2020 0 repositories listed
• Transformer Query-Target Knowledge Discovery (TEND): Drug Discovery from CORD-19
  28 Nov 2020 0 repositories listed
• CASTELO: Clustered Atom Subtypes aidEd Lead Optimization -- a combined machine learning and molecular modeling method
  27 Nov 2020 0 repositories listed
• Cross-Modality Protein Embedding for Compound-Protein Affinity and Contact Prediction
  14 Nov 2020 0 repositories listed
• A biomimetic kidney tubule model
  4 Nov 2020 0 repositories listed
• Deep Learning Prediction of Adverse Drug Reactions Using Open TG-GATEs and FAERS Databases
  12 Oct 2020 0 repositories listed
• Deep learning analysis of intracranial EEG for recognizing drug effects and mechanisms of action
  28 Sep 2020 0 repositories listed
• Viroinformatics-based investigation of SARS-CoV-2 core proteins for potential therapeutic targets
  27 Sep 2020 0 repositories listed
• DTI-SNNFRA: Drug-Target interaction prediction by shared nearest neighbors and fuzzy-rough approximation
  22 Sep 2020 0 repositories listed
• Generate Novel Molecules With Target Properties Using Conditional Generative Models
  15 Sep 2020 0 repositories listed
• Scaffold-constrained molecular generation
  15 Sep 2020 0 repositories listed
• Analysis of the Results of Metadynamics Simulations by metadynminer and metadynminer3d
  22 Aug 2020 0 repositories listed