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Starred repositories
Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc81d) and data augmentation strategies (https://doi.org/10.26…
Implement a reasoning LLM in PyTorch from scratch, step by step
Build memory-native AI agents with Memory OS — an open-source framework for long-term memory, retrieval, and adaptive learning in large language models. Agent Memory | Memory System | Memory Manage…
CheMeleon Descriptor-based Foundation Model
The official code for PDVN: Retrosynthetic Planning with Dual Value Networks (ICML 2023)
Python package for graph neural networks in chemistry and biology
A community-curated list of resources related to self-driving labs which combine hardware automation and artificial intelligence to accelerate scientific discovery.
Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
User friendly and accurate binder design pipeline
ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge
Message Passing Neural Networks for Molecule Property Prediction
A curated collection of papers, datasets, and resources on Scientific Datasets and Large Language Models (LLMs)
Modern Hopfield Network (MHN) for template relevance prediction
Open source electronic lab notebook (ELN) that helps you manage your laboratory work and stores all your experimental data in one place.
Indigo ELN - Open Source Chemistry Electronic Lab Notebook
Genome modeling and design across all domains of life