Benchmarking deep learning models generating molecules in 3D

An implementation of the encoder-decoder transformer for SMILES-to-SMILES translation tasks with inference accelerated by speculative decoding

Atom-in-SMILES tokenizer for SMILES strings.

A quick guide (especially) for trending instruction finetuning datasets

🔥Highlighting the top ML papers every week.

Make a bunch of molecules

Molecular bloom filter tool

molfeat - the hub for all your molecular featurizers

JARVIS, a system to connect LLMs with ML community. Paper: https://arxiv.org/pdf/2303.17580.pdf

🦜🔗 Build context-aware reasoning applications

Implementation of the LLaMA language model based on nanoGPT. Supports flash attention, Int8 and GPTQ 4bit quantization, LoRA and LLaMA-Adapter fine-tuning, pre-training. Apache 2.0-licensed.

Tools to train synthesis prediction models

Probabilistic prediction with XGBoost.

Synthesis generative model

Inference code for Llama models

overview of datasets for ML in chemistry

Implementation of the Paper "Unsupervised Learning of Group Invariant and Equivariant Representations" presented at NeurIPS 2022.

A collection of deep reinforcement learning-based & GFlowNet drug molecule generators focused on generation of molecules using Graphs/SELFIES guided by modern retrosynthesis tools to increase synth…

A bot to help people with their rental real-estate search. 🏠🤖

Predicting Organic Reactivity with LocalTransform

Message Passing Neural Networks for Molecule Property Prediction

Python implementation of the conformal prediction framework.

Utilities for working with datasets of chemical reactions, reaction templates and template extraction.

Code for "An adaptive graph learning method for automated molecular interactions and properties predictions".

Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-A…

A library for distributed ML training with PyTorch