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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 13 of 14: papers 1,201 to 1,300 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.

• Generative chemistry: drug discovery with deep learning generative models
  20 Aug 2020 0 repositories listed
• Graph Polish: A Novel Graph Generation Paradigm for Molecular Optimization
  14 Aug 2020 0 repositories listed
• Energy-based View of Retrosynthesis
  14 Jul 2020 0 repositories listed
• BERT Learns (and Teaches) Chemistry
  11 Jul 2020 0 repositories listed
• Attention-guided Quality Assessment for Automated Cryo-EM Grid Screening
  10 Jul 2020 0 repositories listed
• GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research
  6 Jul 2020 0 repositories listed
• Drug discovery with explainable artificial intelligence
  1 Jul 2020 0 repositories listed
• Transferable Multi-level Attention Neural Network for Accurate Prediction of Quantum Chemistry Properties via Multi-task Learning
  30 Jun 2020 0 repositories listed
• Deep Learning for Virtual Screening: Five Reasons to Use ROC Cost Functions
  25 Jun 2020 0 repositories listed
• A small molecule drug candidate targeting SARS-CoV-2 main protease
  17 Jun 2020 0 repositories listed
• Hybrid Attentional Memory Network for Computational drug repositioning
  12 Jun 2020 0 repositories listed
• Meta-Learning GNN Initializations for Low-Resource Molecular Property Prediction
  12 Jun 2020 0 repositories listed
• Hierarchical, rotation-equivariant neural networks to select structural models of protein complexes
  5 Jun 2020 0 repositories listed
• SAveRUNNER: a network-based algorithm for drug repurposing and its application to COVID-19
  4 Jun 2020 0 repositories listed
• The prospects of quantum computing in computational molecular biology
  26 May 2020 0 repositories listed
• Recent progress in molecular simulation methods for drug binding kinetics
  24 May 2020 0 repositories listed
• Interpreting the Latent Space of GANs via Correlation Analysis for Controllable Concept Manipulation
  23 May 2020 0 repositories listed
• A Minimal-Input Multilayer Perceptron for Predicting Drug-Drug Interactions Without Knowledge of Drug Structure
  20 May 2020 0 repositories listed
• The challenges of deploying artificial intelligence models in a rapidly evolving pandemic
  19 May 2020 0 repositories listed
• Multi-View Graph Neural Networks for Molecular Property Prediction
  17 May 2020 0 repositories listed
• Application of Information Spectrum Method on Small Molecules and Target Recognition
  15 Apr 2020 0 repositories listed
• Molecular docking and binding mode analysis of selected FDA approved drugs against COVID-19 selected key protein targets: An effort towards drug repurposing to identify the combination therapy to combat COVID-19
  14 Apr 2020 0 repositories listed
• Application and Assessment of Deep Learning for the Generation of Potential NMDA Receptor Antagonists
  31 Mar 2020 0 repositories listed
• Autonomous discovery in the chemical sciences part I: Progress
  30 Mar 2020 0 repositories listed
• Towards Better Opioid Antagonists Using Deep Reinforcement Learning
  26 Mar 2020 0 repositories listed
• Site2Vec: a reference frame invariant algorithm for vector embedding of protein-ligand binding sites
  18 Mar 2020 0 repositories listed
• COVID-19 Docking Server: A meta server for docking small molecules, peptides and antibodies against potential targets of COVID-19
  29 Feb 2020 0 repositories listed
• Machine Learning Models to Predict Inhibition of the Bile Salt Export Pump
  28 Feb 2020 0 repositories listed
• ParasNet: Fast Parasites Detection with Neural Networks
  26 Feb 2020 0 repositories listed
• Communication-Efficient Edge AI: Algorithms and Systems
  22 Feb 2020 0 repositories listed
• DeepHE: Accurately Predicting Human Essential Genes based on Deep Learning
  15 Feb 2020 0 repositories listed
• Predicting drug properties with parameter-free machine learning: Pareto-Optimal Embedded Modeling (POEM)
  11 Feb 2020 0 repositories listed
• Exploring Chemical Space using Natural Language Processing Methodologies for Drug Discovery
  10 Feb 2020 0 repositories listed
• A deep-learning view of chemical space designed to facilitate drug discovery
  7 Feb 2020 0 repositories listed
• A semi-supervised learning framework for quantitative structure-activity regression modelling
  7 Jan 2020 0 repositories listed
• Composing Molecules with Multiple Property Constraints
  1 Jan 2020 0 repositories listed
• Explainable Deep Relational Networks for Predicting Compound-Protein Affinities and Contacts
  29 Dec 2019 0 repositories listed
• Black Box Recursive Translations for Molecular Optimization
  21 Dec 2019 0 repositories listed
• Inference for Hit Enrichment Curves, with Applications to Drug Discovery
  19 Dec 2019 0 repositories listed
• Graph-augmented Convolutional Networks on Drug-Drug Interactions Prediction
  8 Dec 2019 0 repositories listed
• Schrödinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space
  22 Nov 2019 0 repositories listed
• Three-dimensional cell culture model for hepatocytes opens a new avenue of real world research on liver
  19 Nov 2019 0 repositories listed
• Combining human cell line transcriptome analysis and Bayesian inference to build trustworthy machine learning models for prediction of animal toxicity in drug development
  12 Nov 2019 0 repositories listed
• Turning genome-wide association study findings into opportunities for drug repositioning
  11 Nov 2019 0 repositories listed
• A Study of Data Pre-processing Techniques for Imbalanced Biomedical Data Classification
  4 Nov 2019 0 repositories listed
• DeepGeneMD: A Joint Deep Learning Model for Extracting Gene Mutation-Disease Knowledge from PubMed Literature
  1 Nov 2019 0 repositories listed
• Trigger Word Detection and Thematic Role Identification via BERT and Multitask Learning
  1 Nov 2019 0 repositories listed
• Generative network complex (GNC) for drug discovery
  31 Oct 2019 0 repositories listed
• Antifragile and Robust Heteroscedastic Bayesian Optimisation
  25 Sep 2019 0 repositories listed
• DeepPCM: Predicting Protein-Ligand Binding using Unsupervised Learned Representations
  25 Sep 2019 0 repositories listed
• JAX MD: End-to-End Differentiable, Hardware Accelerated, Molecular Dynamics in Pure Python
  25 Sep 2019 0 repositories listed
• MODELLING BIOLOGICAL ASSAYS WITH ADAPTIVE DEEP KERNEL LEARNING
  25 Sep 2019 0 repositories listed
• Towards Interpretable Molecular Graph Representation Learning
  25 Sep 2019 0 repositories listed
• VIMPNN: A physics informed neural network for estimating potential energies of out-of-equilibrium systems
  25 Sep 2019 0 repositories listed
• Gated Graph Recursive Neural Networks for Molecular Property Prediction
  31 Aug 2019 0 repositories listed
• Triclustering of Gene Expression Microarray Data Using Coarse-Grained Parallel Genetic Algorithm
  31 Aug 2019 0 repositories listed
• Deep Learning for Estimating Synaptic Health of Primary Neuronal Cell Culture
  29 Aug 2019 0 repositories listed
• DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning
  20 Aug 2019 0 repositories listed
• Self-Attention Based Molecule Representation for Predicting Drug-Target Interaction
  15 Aug 2019 0 repositories listed
• Concepts and Applications of Conformal Prediction in Computational Drug Discovery
  9 Aug 2019 0 repositories listed
• Sparse hierarchical representation learning on molecular graphs
  6 Aug 2019 0 repositories listed
• Constructing large scale biomedical knowledge bases from scratch with rapid annotation of interpretable patterns
  2 Jul 2019 0 repositories listed
• Utilizing Edge Features in Graph Neural Networks via Variational Information Maximization
  13 Jun 2019 0 repositories listed
• Diameter-based Interactive Structure Discovery
  5 Jun 2019 0 repositories listed
• All SMILES Variational Autoencoder
  30 May 2019 0 repositories listed
• Adaptive Deep Kernel Learning
  28 May 2019 0 repositories listed
• Leveraging binding-site structure for drug discovery with point-cloud methods
  28 May 2019 0 repositories listed
• Towards Interpretable Sparse Graph Representation Learning with Laplacian Pooling
  28 May 2019 0 repositories listed
• FOBE and HOBE: First- and High-Order Bipartite Embeddings
  27 May 2019 0 repositories listed
• Incidence Networks for Geometric Deep Learning
  27 May 2019 0 repositories listed
• End-to-end learning of pharmacological assays from high-resolution microscopy images
  1 May 2019 0 repositories listed
• Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout
  12 Apr 2019 0 repositories listed
• Phenotypic Profiling of High Throughput Imaging Screens with Generic Deep Convolutional Features
  15 Mar 2019 0 repositories listed
• Clustering Bioactive Molecules in 3D Chemical Space with Unsupervised Deep Learning
  9 Feb 2019 0 repositories listed
• Bayesian semi-supervised learning for uncertainty-calibrated prediction of molecular properties and active learning
  3 Feb 2019 0 repositories listed
• A Quantum-Inspired Method for Three-Dimensional Ligand-Based Virtual Screening
  28 Jan 2019 0 repositories listed
• Hybrid Modelling in Oncology: Sucesses, Challenges and Hopes
  17 Jan 2019 0 repositories listed
• Determining Multifunctional Genes and Diseases in Human Using Gene Ontology
  11 Jan 2019 0 repositories listed
• An Integrated Transfer Learning and Multitask Learning Approach for Pharmacokinetic Parameter Prediction
  21 Dec 2018 0 repositories listed
• A Bandit Approach to Sequential Experimental Design with False Discovery Control
  1 Dec 2018 0 repositories listed
• Efficient nonmyopic batch active search
  1 Dec 2018 0 repositories listed
• DEFactor: Differentiable Edge Factorization-based Probabilistic Graph Generation
  24 Nov 2018 0 repositories listed
• Efficient nonmyopic active search with applications in drug and materials discovery
  21 Nov 2018 0 repositories listed
• DeepConv-DTI: Prediction of drug-target interactions via deep learning with convolution on protein sequences
  6 Nov 2018 0 repositories listed
• Simulations meet Machine Learning in Structural Biology
  19 Oct 2018 0 repositories listed
• Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Errors for Deep Neural Networks
  24 Sep 2018 0 repositories listed
• Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks
  17 Sep 2018 0 repositories listed
• A Bandit Approach to Multiple Testing with False Discovery Control
  6 Sep 2018 0 repositories listed
• Latent Molecular Optimization for Targeted Therapeutic Design
  5 Sep 2018 0 repositories listed
• Computational modeling approaches in gonadotropin signaling
  31 Jul 2018 0 repositories listed
• Improving Chemical Autoencoder Latent Space and Molecular De novo Generation Diversity with Heteroencoders
  25 Jun 2018 0 repositories listed
• ToxicBlend: Virtual Screening of Toxic Compounds with Ensemble Predictors
  12 Jun 2018 0 repositories listed
• DG-GL: Differential geometry based geometric learning of molecular datasets
  11 Jun 2018 0 repositories listed
• Weighted Tanimoto Coefficient for 3D Molecule Structure Similarity Measurement
  10 Jun 2018 0 repositories listed
• Efficient and Scalable Batch Bayesian Optimization Using K-Means
  4 Jun 2018 0 repositories listed
• Weakly Supervised Learning of Single-Cell Feature Embeddings
  1 Jun 2018 0 repositories listed
• Cancer Research UK Drug Discovery Process Mining
  18 May 2018 0 repositories listed
• Conformal Prediction in Learning Under Privileged Information Paradigm with Applications in Drug Discovery
  29 Mar 2018 0 repositories listed
• Chemi-net: a graph convolutional network for accurate drug property prediction
  16 Mar 2018 0 repositories listed
• PotentialNet for Molecular Property Prediction
  12 Mar 2018 0 repositories listed