Python SDK, Proxy Server (LLM Gateway) to call 100+ LLM APIs in OpenAI format - [Bedrock, Azure, OpenAI, VertexAI, Cohere, Anthropic, Sagemaker, HuggingFace, Replicate, Groq]

Baselines models for GuacaMol benchmarks

Generative models of chemical data for PaccMann^RL

PyTorch/skopt based implementation of Bayesian optimization with Gaussian processes - build to optimize latent spaces of VAEs to generate molecules with desired properties

OpenMM is a toolkit for molecular simulation using high performance GPU code.

Generative models for transcriptomics profiles and proteins

Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).

PyTorch implementation of bimodal neural networks for drug-cell (pharmarcogenomics) and drug-protein (proteochemometrics) interaction prediction

pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/

Regression Transformer (2023; Nature Machine Intelligence)

Chemical representation learning paper in Digital Discovery

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

Benchmarks for generative chemistry

PDBFixer fixes problems in PDB files

Open-source foundation of the user-sponsored PyMOL molecular visualization system.

Db2 Universal Container deployment