Open source code for AlphaFold.

Official code for "F5-TTS: A Fairytaler that Fakes Fluent and Faithful Speech with Flow Matching"

MLflow deployment with 1 command

A PyTorch class that implements an approximate Gaussian process as the last layer of a neural network

scripts and notebooks from sanbomics

Full stack, modern web application template. Using FastAPI, React, SQLModel, PostgreSQL, Docker, GitHub Actions, automatic HTTPS and more.

Plausibility checks for generated molecule poses.

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Fast and Accurate ML in 3 Lines of Code

RDKit related blog posts, notebooks, and data.

A single model for all your molecular design tasks

Call for participation in the impact of LLM for scientific discovery

Protein-ligand structure prediction

Code and data for the Nature Machine Intelligence paper "Knowledge graph-enhanced molecular contrastive learning with functional prompt".

Code and data for QMO https://arxiv.org/abs/2011.01921

Dynamic applicability domain (dAD) is a extension of conformal predictor framework for approximation of prediction regions with confidence guarantees for multiple entity data.

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Code and pre-trained models for the ICLR2024 paper "Domain-Agnostic Molecular Generation with Self-feedback."

AiKPro: deep learning model for kinome-wide bioactivity profiling using structure-based sequence alignments and molecular 3D conformer ensemble descriptors

Decrypting Orphan GPCR Drug Discovery via Multitask Learning