generative-chemistry

Stage-based evaluation pipeline for generative molecular design: filters, retrosynthesis checks, docking, pose validation, reports, CLI/TUI.

Multi- and many-objective optimization in the latent space of generative chemistry models.

Insilico Medicine is a clinical-stage biotechnology company applying generative AI and robotic automation to drug discovery and development. Its Pharma.AI software suite includes PandaOmics (target discovery from multi-omics data), Chemistry42 (generative chemistry with retrosynthesis, property prediction, and ADMET), Generative Biologics…

Generation of molecules with optimized property using bayesian optimization

Target-conditioned ligand generation with Gero's ProtoBind-Diff diffusion model, with leakage-aware, novelty-filtered triage. Honest scope: candidates, not validated binders.

Generation of molecules with a GAN

MCP server exposing REINVENT4 generative molecule design as LLM-callable tools sampling, transfer learning, staged RL with interactive scoring-function design, custom scoring plugins, and generated-molecule analysis. Runs in Docker with GPU

Exscientia was an Oxford UK-based AI-driven precision medicine and drug design company, founded in 2012 as a spin-out from the University of Dundee. Its platform combined generative chemistry (Centaur Chemist) with patient tissue-based screening (EVE, an automated single-cell platform for testing drug candidates directly against patient-derived…

Recursion Pharmaceuticals (NASDAQ: RXRX) is a Salt Lake City-based AI-enabled drug discovery company that operates the Recursion Operating System (Recursion OS), a vertically integrated platform combining automated wet-lab cellular phenomics, transcriptomics (Trekseq), proteomics, ADME, chemistry, and patient data with machine learning to map…

Iambic Therapeutics is a clinical-stage AI drug discovery company headquartered in San Diego. Its proprietary AI platform pairs the NeuralPLexer 3D generative model for protein-ligand structure prediction with the Enchant multimodal transformer for clinical and preclinical endpoint prediction, integrated with automated wet-lab capabilities.

MCP server exposing REINVENT4 generative molecule design as LLM-callable tools sampling, transfer learning, staged RL with interactive scoring-function design, custom scoring plugins, and generated-molecule analysis. Runs in Docker with GPU

XtalPi is an AI-and-quantum-physics drug discovery and materials research platform company with headquarters in Cambridge, Massachusetts and major operations in Beijing, Shanghai, and Shenzhen, publicly listed on the Hong Kong Stock Exchange under stock code 2228.HK.