Chemical representation learning paper in Digital Discovery
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May 22, 2024 - Jupyter Notebook
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toxicity-prediction
Here are 18 public repositories matching this topic...
A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.
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May 7, 2025 - Python
An improved method for predicting toxicity of the peptides and designing of non-toxic peptides
bioinformatics machine-learning-algorithms ensemble-machine-learning motif-prediction toxicity-prediction peptide-therapeutics
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May 29, 2025 - Python
Official repository for multitask deep learning models.
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Dec 8, 2020 - Python
NLP deep learning model for multilingual toxicity detection in text 📚
nlp flask notebook-jupyter toxic-comment-classification tensorflow2 multilingual-models distilbert toxicity-prediction flask-ajax toxicity-detection toxicity-classification
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Aug 10, 2020 - Jupyter Notebook
Toxformer is an attempt at using transformers to predict the toxicity of molecules from their molecular structure using the T3DB database.
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Dec 11, 2024 - Jupyter Notebook
some scripts using deepchem
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Nov 19, 2019 - Python
OECD Test Guidelines-based toxicity prediction using machine learning. Comprehensive computational toxicology framework with pre-trained models for genotoxicity, carcinogenicity, acute toxicity, DART, and ecotoxicity endpoints.
machine-learning toxicity-prediction computational-toxicology oecd-test-guidelines echemportaldb newapproachmethodologies
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Nov 3, 2025 - Python
Dataset used in Tox24 challenge
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Sep 11, 2024
LLM-inspired BiLSTM pipeline for real-time, multi-label toxicity inference across adversarial discourse modalities.
nlp sklearn transformer discourse-analysis multi-label-classification affective-computing keras-tensorflow text-vectorization bilstm nlp-pipeline deep-sequential-model toxicity-analysis toxicity-prediction toxicity-detection toxicity-classification llm subword-tokenization real-time-inference contextual-nlp
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May 15, 2025 - Jupyter Notebook
Comparison of methods for toxicity prediction from SMILEs
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Jun 9, 2025 - Jupyter Notebook
A Polymer Toxicity Prediction Tool using PSMILE Strings
polymer molecule dnn cosine-similarity transfer-learning zeroshot-learning tox21 sckit-learn toxicity-prediction autogluon sentence-transformers
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Jul 2, 2025 - Python
The prediction_script will enable you to predict whether your query protein sequence is cardiotoxic, neurotoxic, and/or enterotoxic.
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Apr 23, 2024 - R
pDILI_v1 is a python package that allows users to predict the association of drug-induced liver injury of a small molecule (1 = RISKy, 0 = Non-RISKy) and also visualize the molecule.
machine-learning cheminformatics drug-design chemicals applicability-domain toxicity-prediction hepatotoxicity
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Apr 11, 2025 - Python
Lightweight ML model for predicting SR-MMP toxicity from SMILES.
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Apr 21, 2025 - Python
🛡️ Open-source moderation powered by AI
community discord moderation discordjs discord-bot discord-js moderation-bot toxicity-prediction toxicity-detection moderation-discord-bot ai-moderation
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Dec 6, 2025 - JavaScript
This is a Pytorch implementation of the paper: Application of Self-Supervised Graph Transformers for Developing Classification Models for Tox21 Bioactivity and Regression Models to Predict Inhalation Toxicity Lethal Concentrations
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Dec 13, 2024 - Python
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