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1. mini-schnet-drug-discovery mini-schnet-drug-discovery Public

   A from-scratch C++ implementation of a SchNet-style continuous-filter convolutional network, trained to predict aqueous solubility — a core ADMET property in drug discovery — directly from 3D molec…

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2. qml-drug-design qml-drug-design Public

   Quantum Kernel Machine Learning for Drug Design A rigorous, end-to-end Qiskit implementation of quantum kernel SVMs for predicting blood-brain barrier permeability (BBBP) — a core ADMET property in…

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3. SynthGen SynthGen Public

   Graph VAE for de novo drug-like molecule generation with a synthesizability penalty (SAScore) embedded in the latent loss — because novel molecules that can't be made in the lab don't count. Built …

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4. MolBO MolBO Public

   🧬 Pareto-optimal drug discovery via qNEHVI Bayesian optimization over molecular libraries — built with BoTorch, PyTorch & RDKit

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5. RxnPredict RxnPredict Public

   Template-free chemical reaction outcome prediction using a seq2seq Transformer on reaction SMILES. PyTorch · HuggingFace · RDKit · Beam Search · USPTO benchmarks.

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6. RetroMCTS RetroMCTS Public

   Retrosynthesis planning via Monte Carlo Tree Search (MCTS) with UCB1 — PyTorch template-scoring MLP + RDKit reaction SMARTS + purchasability oracle. Inspired by Gao, Mercado & Coley (ICLR 2022).

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