Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning
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Oct 28, 2024 - Python
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bioactivity-prediction
Here are 16 public repositories matching this topic...
The official codebase for the paper "A Hitchhiker's Guide to Deep Chemical Language Processing for Bioactivity Prediction"
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Mar 26, 2025 - Python
Hybrid Uncertainty Quantification for Bioactivity Assessment
ensemble hybrid uncertainty-quantification uncertainty-estimation monte-carlo-dropout evidential-deep-learning proteochemometrics bioactivity bioactivity-prediction
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Jan 22, 2026 - Python
BIOPREDICT: End-to-end QSAR framework for pIC50 prediction using Random Forest, PubChem fingerprints (PaDEL), and ChEMBL bioactivity data — registered intellectual property (IPO Pakistan, 2023)
python machine-learning cheminformatics random-forest scikit-learn jupyter-notebook drug-discovery rdkit qsar chembl bioactivity-prediction pubchem-fingerprints
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Apr 23, 2026 - Jupyter Notebook
QSAR Bioactivity Predictor is a Python application that allows users to create QSAR models to predict bioactivity for a specific target.
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Dec 6, 2023 - Python
NOCTURNAL: Exploring the dark chemical space. A streamlined computational drug discovery platform from target identification to optimized drug visualization. Featuring a unique molecular optimization algorithm "MutaGen" and an interactive chemical space visualization module "ChemNet". All reinforced behind a modular, fault-tolerant architecture.
data-science machine-learning bioinformatics parsing cheminformatics prediction bioinformatics-pipeline drug-discovery data-analysis network-analysis datavisualization tanimoto molecular-fingerprints molecular-optimization chemical-space-exploration bioactivity-prediction pharmaceutical-research
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Jan 18, 2026 - Python
SMILES-based chemical language models (LSTM & Transformer) in PyTorch/🤗 Transformers for de novo drug design — beam search generation, perplexity-based molecule ranking, and bioactivity-conditioned fine-tuning.
cheminformatics transformers pytorch computational-chemistry lstm generative-model drug-discovery rdkit transfer-learning smiles de-novo-design molecular-generation bioactivity-prediction chemical-language-model
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Jul 12, 2026 - Python
QSAR + Streamlit app for predicting pIC50 of small molecules against SARS-CoV-2 Replicase Polyprotein — Random Forest, PubChem fingerprints, ChEMBL data, interactive web interface
python machine-learning cheminformatics random-forest drug-discovery qsar streamlit covid-19 sars-cov-2 antiviral bioactivity-prediction
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Apr 23, 2026 - Jupyter Notebook
Heterogeneous siamese neural network for bioactivity prediction using novel bioactivity representation
deep-learning meta-learning graph-neural-networks heterogeneous-siamese-neural-network bioactivity-prediction novel-bioactivity-representation
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Oct 30, 2024 - Jupyter Notebook
Predicting PARP 1 Inhibitors using Rep3Net
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Jan 27, 2026 - Jupyter Notebook
Bioactivity prediction of unknown chemical compounds for a new drug discovery for specific health problems.
numpy jupyter-notebook pandas python3 biotechnology xgboost-model localhosted streamlit maachine-learning test-train-split bioactivity-prediction
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Nov 28, 2025 - Python
Machine learning pipeline for QSAR modeling targeting human BACE1 inhibitors. Extracts chemical descriptors to predict bioactivity trends for virtual drug screening.
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Aug 11, 2026 - Jupyter Notebook
A modern, reproducible pipeline for molecular bioactivity prediction built as a final year research project. This repository integrates cheminformatics, advanced machine learning, and interactive visualization to accelerate drug discovery.
data-science machine-learning cheminformatics xgboost drug-discovery rdkit qsar bioactivity-prediction
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Sep 11, 2025 - Python
Bridging Predictive Reliability and Explainability: A Multi-Representation Deep Learning Framework for Chemical Space Analysis of Immune Bioassays
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Feb 15, 2026 - Jupyter Notebook
Per-target vs. multi-output LightGBM for 11-task bioactivity classification from SMILES (mean ROC AUC 0.668)
cheminformatics scikit-learn drug-discovery lightgbm rdkit qsar morgan-fingerprints multi-task-learning bioactivity-prediction
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Sep 9, 2026 - Python
Code, curated data, and frozen outputs for 'Where and when a molecular property model can be trusted': random-forest disagreement ranks activity-model error in distribution, degrades unevenly under temporal shift, and should not be used as a conservative acquisition rule. Every reported number is machine-verified.
machine-learning cheminformatics random-forest computational-chemistry drug-discovery rdkit uncertainty-quantification active-learning model-evaluation qsar chembl conformal-prediction applicability-domain distribution-shift molecular-property-prediction bioactivity-prediction ligand-based-drug-design temporal-validation
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Aug 14, 2026 - Python
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