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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 10 of 14: papers 901 to 1,000 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.

• Regression-Based Analysis of Multimodal Single-Cell Data Integration Strategies
  21 Nov 2023 0 repositories listed
• Chemist-X: Large Language Model-empowered Agent for Reaction Condition Recommendation in Chemical Synthesis
  16 Nov 2023 0 repositories listed
• A Proposed Artificial Neural Network based Approach for Molecules Bitter Prediction
  15 Nov 2023 0 repositories listed
• The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4
  13 Nov 2023 0 repositories listed
• Protein-ligand binding representation learning from fine-grained interactions
  9 Nov 2023 0 repositories listed
• STRIDE: Structure-guided Generation for Inverse Design of Molecules
  6 Nov 2023 0 repositories listed
• Sliced Denoising: A Physics-Informed Molecular Pre-Training Method
  3 Nov 2023 0 repositories listed
• Delta Score: Improving the Binding Assessment of Structure-Based Drug Design Methods
  1 Nov 2023 0 repositories listed
• DGFN: Double Generative Flow Networks
  30 Oct 2023 0 repositories listed
• Inverse folding for antibody sequence design using deep learning
  30 Oct 2023 0 repositories listed
• Predicting RNA-small molecule binding sites by 3D structure
  29 Oct 2023 0 repositories listed
• ABKD: Graph Neural Network Compression with Attention-Based Knowledge Distillation
  24 Oct 2023 0 repositories listed
• Natural Language Processing for Drug Discovery Knowledge Graphs: promises and pitfalls
  24 Oct 2023 0 repositories listed
• Modeling Path Importance for Effective Alzheimer's Disease Drug Repurposing
  23 Oct 2023 0 repositories listed
• Pre-Training on Large-Scale Generated Docking Conformations with HelixDock to Unlock the Potential of Protein-ligand Structure Prediction Models
  21 Oct 2023 0 repositories listed
• A Surrogate-Assisted Extended Generative Adversarial Network for Parameter Optimization in Free-Form Metasurface Design
  18 Oct 2023 0 repositories listed
• Conformal Drug Property Prediction with Density Estimation under Covariate Shift
  18 Oct 2023 0 repositories listed
• ETDock: A Novel Equivariant Transformer for Protein-Ligand Docking
  12 Oct 2023 0 repositories listed
• Transformers and Large Language Models for Chemistry and Drug Discovery
  9 Oct 2023 0 repositories listed
• SALSA: Semantically-Aware Latent Space Autoencoder
  4 Oct 2023 0 repositories listed
• Backdiff: a diffusion model for generalized transferable protein backmapping
  3 Oct 2023 0 repositories listed
• Deep Learning in Computational Biology: Advancements, Challenges, and Future Outlook
  2 Oct 2023 0 repositories listed
• Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation
  29 Sep 2023 0 repositories listed
• Language models in molecular discovery
  28 Sep 2023 0 repositories listed
• Navigating Healthcare Insights: A Birds Eye View of Explainability with Knowledge Graphs
  28 Sep 2023 0 repositories listed
• Neural scaling laws for phenotypic drug discovery
  28 Sep 2023 0 repositories listed
• HydraScreen: A Generalizable Structure-Based Deep Learning Approach to Drug Discovery
  22 Sep 2023 0 repositories listed
• Explainable Artificial Intelligence for Drug Discovery and Development -- A Comprehensive Survey
  21 Sep 2023 0 repositories listed
• Large-scale Pretraining Improves Sample Efficiency of Active Learning based Molecule Virtual Screening
  20 Sep 2023 0 repositories listed
• SAF: Smart Aggregation Framework for Revealing Atoms Importance Rank and Improving Prediction Rates in Drug Discovery
  12 Sep 2023 0 repositories listed
• A parameterised model for link prediction using node centrality and similarity measure based on graph embedding
  11 Sep 2023 0 repositories listed
• A compendium of data sources for data science, machine learning, and artificial intelligence
  10 Sep 2023 0 repositories listed
• NeuroCADR: Drug Repurposing to Reveal Novel Anti-Epileptic Drug Candidates Through an Integrated Computational Approach
  4 Sep 2023 0 repositories listed
• Embracing Sex-specific Differences in Engineered Kidney Models for Enhanced Biological Understanding
  29 Aug 2023 0 repositories listed
• The CausalBench challenge: A machine learning contest for gene network inference from single-cell perturbation data
  29 Aug 2023 0 repositories listed
• Synergistic Fusion of Graph and Transformer Features for Enhanced Molecular Property Prediction
  25 Aug 2023 0 repositories listed
• Objective-Agnostic Enhancement of Molecule Properties via Multi-Stage VAE
  24 Aug 2023 0 repositories listed
• Reconciling Inconsistent Molecular Structures from Biochemical Databases
  24 Aug 2023 0 repositories listed
• Embracing assay heterogeneity with neural processes for markedly improved bioactivity predictions
  17 Aug 2023 0 repositories listed
• Implementing Quantum Generative Adversarial Network (qGAN) and QCBM in Finance
  15 Aug 2023 0 repositories listed
• ChatGPT in Drug Discovery: A Case Study on Anti-Cocaine Addiction Drug Development with Chatbots
  14 Aug 2023 0 repositories listed
• Implementation of The Future of Drug Discovery: QuantumBased Machine Learning Simulation (QMLS)
  14 Aug 2023 0 repositories listed
• Two Novel Approaches to Detect Community: A Case Study of Omicron Lineage Variants PPI Network
  9 Aug 2023 0 repositories listed
• Extension of Transformational Machine Learning: Classification Problems
  7 Aug 2023 0 repositories listed
• Delete: Deep Lead Optimization Enveloped in Protein Pocket through Unified Deleting Strategies and a Structure-aware Network
  4 Aug 2023 0 repositories listed
• Multitask Learning with No Regret: from Improved Confidence Bounds to Active Learning
  3 Aug 2023 0 repositories listed
• Leveraging Side Information for Ligand Conformation Generation using Diffusion-Based Approaches
  2 Aug 2023 0 repositories listed
• Machine Learning Small Molecule Properties in Drug Discovery
  2 Aug 2023 0 repositories listed
• Developing novel ligands with enhanced binding affinity for the sphingosine 1-phosphate receptor 1 using machine learning
  29 Jul 2023 0 repositories listed
• Artificial intelligence-aided protein engineering: from topological data analysis to deep protein language models
  27 Jul 2023 0 repositories listed
• Current Methods for Drug Property Prediction in the Real World
  25 Jul 2023 0 repositories listed
• Compact & Capable: Harnessing Graph Neural Networks and Edge Convolution for Medical Image Classification
  24 Jul 2023 0 repositories listed
• GraphCL-DTA: a graph contrastive learning with molecular semantics for drug-target binding affinity prediction
  18 Jul 2023 0 repositories listed
• An Empirical Study of the Effectiveness of Using a Replay Buffer on Mode Discovery in GFlowNets
  15 Jul 2023 0 repositories listed
• Artificial Intelligence for Drug Discovery: Are We There Yet?
  13 Jul 2023 0 repositories listed
• Multimodal Molecular Pretraining via Modality Blending
  12 Jul 2023 0 repositories listed
• GHOST: A Graph Neural Network Accelerator using Silicon Photonics
  4 Jul 2023 0 repositories listed
• CardiGraphormer: Unveiling the Power of Self-Supervised Learning in Revolutionizing Drug Discovery
  3 Jul 2023 0 repositories listed
• Variational Autoencoding Molecular Graphs with Denoising Diffusion Probabilistic Model
  2 Jul 2023 0 repositories listed
• Why Deep Models Often cannot Beat Non-deep Counterparts on Molecular Property Prediction?
  30 Jun 2023 0 repositories listed
• A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges
  28 Jun 2023 0 repositories listed
• Augmenting Control over Exploration Space in Molecular Dynamics Simulators to Streamline De Novo Analysis through Generative Control Policies
  26 Jun 2023 0 repositories listed
• Size Matters: Large Graph Generation with HiGGs
  20 Jun 2023 0 repositories listed
• MolCAP: Molecular Chemical reActivity pretraining and prompted-finetuning enhanced molecular representation learning
  13 Jun 2023 0 repositories listed
• Gradient-Informed Quality Diversity for the Illumination of Discrete Spaces
  8 Jun 2023 0 repositories listed
• Retrosynthesis Prediction with Local Template Retrieval
  7 Jun 2023 0 repositories listed
• XInsight: Revealing Model Insights for GNNs with Flow-based Explanations
  7 Jun 2023 0 repositories listed
• Doubly Stochastic Graph-based Non-autoregressive Reaction Prediction
  5 Jun 2023 0 repositories listed
• A Survey on Explainability of Graph Neural Networks
  2 Jun 2023 0 repositories listed
• Causal Intervention for Measuring Confidence in Drug-Target Interaction Prediction
  31 May 2023 0 repositories listed
• Drugst.One -- A plug-and-play solution for online systems medicine and network-based drug repurposing
  24 May 2023 0 repositories listed
• DrugChat: Towards Enabling ChatGPT-Like Capabilities on Drug Molecule Graphs
  18 May 2023 0 repositories listed
• Augmented Memory: Capitalizing on Experience Replay to Accelerate De Novo Molecular Design
  10 May 2023 0 repositories listed
• Biophysical Model for Signal-Embedded Droplet Soaking into 2D Cell Culture
  10 May 2023 0 repositories listed
• Structure-Function Dynamics Hybrid Modeling: RNA Degradation
  6 May 2023 0 repositories listed
• Optimizing Drug Design by Merging Generative AI With Active Learning Frameworks
  4 May 2023 0 repositories listed
• MolKD: Distilling Cross-Modal Knowledge in Chemical Reactions for Molecular Property Prediction
  3 May 2023 0 repositories listed
• ALMERIA: Boosting pairwise molecular contrasts with scalable methods
  28 Apr 2023 0 repositories listed
• MUDiff: Unified Diffusion for Complete Molecule Generation
  28 Apr 2023 0 repositories listed
• Multidimensional Uncertainty Quantification for Deep Neural Networks
  20 Apr 2023 0 repositories listed
• Towards Unified AI Drug Discovery with Multiple Knowledge Modalities
  17 Apr 2023 0 repositories listed
• Symbiotic Message Passing Model for Transfer Learning between Anti-Fungal and Anti-Bacterial Domains
  14 Apr 2023 0 repositories listed
• Enhancing Model Learning and Interpretation Using Multiple Molecular Graph Representations for Compound Property and Activity Prediction
  13 Apr 2023 0 repositories listed
• GraphGANFed: A Federated Generative Framework for Graph-Structured Molecules Towards Efficient Drug Discovery
  11 Apr 2023 0 repositories listed
• Graph Representation Learning for Interactive Biomolecule Systems
  5 Apr 2023 0 repositories listed
• The power of motifs as inductive bias for learning molecular distributions
  4 Apr 2023 0 repositories listed
• A Survey on Federated Learning for the Healthcare Metaverse: Concepts, Applications, Challenges, and Future Directions
  2 Apr 2023 0 repositories listed
• DSDP: A Blind Docking Strategy Accelerated by GPUs
  16 Mar 2023 0 repositories listed
• Intelligent diagnostic scheme for lung cancer screening with Raman spectra data by tensor network machine learning
  11 Mar 2023 0 repositories listed
• Infinite Physical Monkey: Do Deep Learning Methods Really Perform Better in Conformation Generation?
  8 Mar 2023 0 repositories listed
• Deep Learning Methods for Small Molecule Drug Discovery: A Survey
  1 Mar 2023 0 repositories listed
• A Survey of Trustworthy Federated Learning with Perspectives on Security, Robustness, and Privacy
  21 Feb 2023 0 repositories listed
• Don't guess what's true: choose what's optimal. A probability transducer for machine-learning classifiers
  21 Feb 2023 0 repositories listed
• Machine learning for the prediction of safe and biologically active organophosphorus molecules
  21 Feb 2023 0 repositories listed
• Boosting Convolutional Neural Networks' Protein Binding Site Prediction Capacity Using SE(3)-invariant transformers, Transfer Learning and Homology-based Augmentation
  20 Feb 2023 0 repositories listed
• Index analysis: an approach to understand signal transduction with application to the EGFR signalling pathway
  17 Feb 2023 0 repositories listed
• SupSiam: Non-contrastive Auxiliary Loss for Learning from Molecular Conformers
  15 Feb 2023 0 repositories listed
• Do Deep Learning Methods Really Perform Better in Molecular Conformation Generation?
  14 Feb 2023 0 repositories listed
• 3D Molecular Generation via Virtual Dynamics
  12 Feb 2023 0 repositories listed
• Beyond Statistical Similarity: Rethinking Metrics for Deep Generative Models in Engineering Design
  6 Feb 2023 0 repositories listed