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Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3D models. It outputs models with alternate ionization, tauto…
A highly customizable macOS status bar replacement
The modern replacement for Jupyter Notebooks
Application of Large Language Models (LLM) for computational materials science
TinyDB is a lightweight document oriented database optimized for your happiness :)
A Simple , ☁️ Lightweight , 💪 Efficent JSON based database for 🐍 Python. PysonDB-V2 has been released ⬇️
a curated list of resources for everyone interested in learning about digital chemistry
Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
Language-interfaced fine-tuning for chemistry
Graph deep learning library for materials
Frontend for evaluating humans on chemistry questions
SWE-agent takes a GitHub issue and tries to automatically fix it, using GPT-4, or your LM of choice. It solves 12.47% of bugs in the SWE-bench evaluation set and takes just 1 minute to run.
Large language models to generate stable crystals.
python simulation interface for molecular modeling
Vote on whether you think predicted crystal structures could be synthesised
List of molecular design using Generative AI and Deep Learning