Private AI for Drug Discovery & Development

LiteFold is a private AI drug discovery platform for biopharma R&D. It brings AI agents, biomolecular design, molecular simulations and specialized models to small molecules, proteins, antibodies and peptides, deployed on-premise or in a private cloud so proprietary data never leaves your environment.

Rosalind, LiteFold's AI co-scientist, works across therapeutic R&D, from target discovery and experimental design to molecular engineering, computational analysis and downstream development, while your scientific context stays under your control.

What LiteFold does

• Private context: files, electronic lab notebooks, assay databases, sequences, structures, omics, papers, patents and protocols. Deployed on-prem or in a private cloud, so data never leaves your environment.
• Agentic work: searches and analyzes literature, writes and executes code, plans multi-step experiments, generates reports and figures, and tracks and versions every run.
• Scientific compute: biomolecule and binder design, protein structure prediction, protein–ligand docking, molecular dynamics, affinity and ADMET prediction, inverse folding and preclinical workflows.
• Specialized intelligence: proprietary scientific models, fine-tuning on your data, agents post-trained on your workflows and customer-specific evaluators.

Results

• Rosalind scores 90.24% on BixBench, ahead of K-Dense, Biomni Lab, Edison and Claude Code.
• LiteFold's molecular dynamics engine reaches 136 ns/day on the 1.07M-atom STMV benchmark on a single RTX 5090.
• LiteMol-1 is a diffusion language model that generates small molecules, peptides, macrocycles and PROTACs.

Backed and supported by NVIDIA Inception and the Mercatus Center at George Mason University.

Frequently asked questions

What is LiteFold?

LiteFold is a private AI company for drug discovery and scientific R&D. It gives pharma, biotech and life-sciences teams AI agents, biomolecular design, molecular simulations and specialized models that run on infrastructure they control, so proprietary data never leaves their environment.

What is Rosalind?

Rosalind is LiteFold’s private AI co-scientist for drug discovery. It reads your private context (ELNs, assay databases, sequences, structures, papers and patents), writes and runs code in isolated sandboxes, and works across therapeutic R&D: literature research, protein and molecule design, structure prediction, docking and virtual screening, molecular dynamics, ADMET and toxicity prediction, and CMC, all without proprietary data leaving your environment.

Does our data leave our environment?

No. LiteFold is SOC 2 compliant and runs in private enclaves, self-hosted or in a private cloud. You own all IP, models and designs, and customer data is never used to train shared models. Security documentation is available at trust.litefold.ai.

Which modalities does LiteFold support?

LiteFold designs peptides, antibodies, nanobodies, small molecules and PROTACs. Its LiteMol-1 model also generates cyclic peptides, non-canonical amino acid peptides, depsipeptides and macrocycles.

How does Rosalind perform on benchmarks?

Rosalind scores 90.24% on BixBench, Future House’s benchmark of 200+ real bioinformatics tasks, ahead of K-Dense (90.0%), Biomni Lab (88.7%), Edison (78.0%) and Claude Code with Opus 4.6 (65.3%). LiteFold’s MD engine runs the 1.07M-atom STMV benchmark at 136 ns/day on one RTX 5090, versus 62 ns/day on an H100, and MitoTox predicts mitochondrial toxicity with 82.6% accuracy.

What is LiteMol-1?

LiteMol-1 is a masked diffusion language model for agent-driven molecular design. One set of weights generates small molecules, linear and cyclic peptides, non-canonical amino acid peptides, depsipeptides, macrocycles and PROTACs, with Monte Carlo Tree Search for multi-objective Pareto optimization.

What is AminoWeb?

AminoWeb is an open-source, ~7.56 TB Parquet collection of 29 cleaned, ML-ready protein datasets spanning sequences, structures, function, evolution and assays. It is available on LiteFold’s Hugging Face.

How do enterprises work with LiteFold?

Through a Platform License (1–3 years, self-hosted), a Computation and AI Service (LiteFold designs 10–20 binder candidates with a full workup report) or an End-to-End Service that adds wet-lab SPR validation. Every engagement includes forward-deployed engineers and scientists.