A fast, programmable molecular viewer for research, scripting, and the web

CLI tool for inspecting and managing services listening on localhost ports

Google Workspace CLI — one command-line tool for Drive, Gmail, Calendar, Sheets, Docs, Chat, Admin, and more. Dynamically built from Google Discovery Service. Includes AI agent skills.

This project is a modernized reimplementation of the original Speck molecule renderer created by Rye Terrell.

Fast synthetic accessibility evaluation for fine chemicals, based on molecular price

A repository for evaluating single-step retrosynthesis algorithms

Contains the digitized chapters of the book "System Design with Ada"

AutoML system for building trustworthy peptide bioactivity predictors

Sidechain conditioning and modeling for full-atom protein sequence design

Pen and paper exercises in machine learning

It's a package for evaluation of predicted poses, right?

Code for ColabDock paper

List of papers about Proteins Design using Deep Learning

Protein Ligand INteraction Dataset and Evaluation Resource

PINDER: The Protein INteraction Dataset and Evaluation Resource

Creating a diffusion model from scratch in PyTorch to learn exactly how they work.

Protein structure diffusion model for unconditional protein generation and motif scaffolding

A Rust library for calculating the SASA for a protein. 5x faster than Freesasa. Based on the Shrake & Rupley algorithm.

[ACL 2024] ProtLLM: An Interleaved Protein-Language LLM with Protein-as-Word Pre-Training

Developing classification models for DNA-Binding proteins through machine learning and large language models

Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.

Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation

Deep Generative Models: Diffusion Models for Molecule Generation

Code and Pre-Trained Models for "AttnPacker: An end-to-end deep learning method for protein side-chain packing"

An antibody-specific language model focusing on NGL prediction

Implementation code for the paper "Aggregating Residue-Level Protein Language Model Embeddings with Optimal Transport"

Transformer-based model for chemical reactions