LiteFold: precision drug design at the speed of thought

LiteFold is an applied AI4Science lab building the infrastructure for next-generation therapeutics. Rosalind, LiteFold's autonomous 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.