Machine learning model to predict aqueous solubility of organic compounds
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May 4, 2021 - Jupyter Notebook
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esol
Here are 10 public repositories matching this topic...
Learn English from your daily Claude Code use: a passive ESOL coach that logs native rewrites of your English prompts, typed or dictated, to a local learning log, with a review of your patterns.
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Nov 10, 2026 - TypeScript
The Ethical Security Operations License (ESOL) is a high-integrity, restrictive usage license. It is designed to be layered on top of any standard software license (e.g., MIT, Apache, GPL) to enforce ethical boundaries in cybersecurity. While the base license governs the copying and modification of the code, the ESOL v1.1 governs the legal ....
opensource license anti-fraud ethical security-operations esol anti-scam ethical-license ethical-security-operations-license ethical-security-operations ethical-operations
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Nov 3, 2026
Static site collection for Mr. Neft's math, ESOL, AI PD, and classroom HTML activities.
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Nov 14, 2026 - HTML
A three.js task-based English game (A2–B1): buy a ticket, order food, ask a pharmacist, fix a booking — in a realistic 3D city
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Oct 29, 2026 - JavaScript
OLMo-7B QLoRA fine-tuned on ESOL solubility regression. RDKit-Augmented Prompts + Regression Head on 4096-dim hidden states. Best RMSE: 0.8582. DeepChem GSoC 2026.
regression transformer deepchem esol solubility-prediction molecular-property-prediction qlora olmo-7b
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Mar 12, 2026 - Jupyter Notebook
Seven graph neural networks (GCN, MPNN, DCNN, GIN, GAT, GraphSAGE, AttentiveFP) in PyTorch Geometric for molecular property prediction: ESOL solubility from SMILES, with train/predict CLI and tests.
deep-learning cheminformatics pytorch gin drug-discovery rdkit gcn dcnn graphsage graph-neural-networks moleculenet gat pytorch-geometric gnn esol solubility-prediction mpnn message-passing-neural-network molecular-property-prediction attentivefp
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Oct 18, 2026 - Python
Prédiction de solubilité moléculaire avec évaluation random/scaffold, incertitude conforme et SHAP.
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Sep 25, 2026 - Python
Graph Neural Network for molecular property prediction. Achieves SOTA on ESOL (RMSE 0.476) using Hybrid PNA architecture with RDKit descriptors and Test-Time Augmentation.
deep-learning cheminformatics pytorch drug-discovery graph-neural-networks pytorch-geometric gnn esol molecular-property-prediction
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Jan 24, 2026 - Python
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