VantAI Unveils Neo-1: AI Model for Molecular Interaction Design
VantAI has unveiled Neo-1, the world’s most advanced atomistic foundation model, marking a significant milestone in molecular design and drug discovery. Announced at NVIDIA GTC 2025, Neo-1 is the first AI model to unify de novo molecular generation with multimodal structure prediction, providing groundbreaking capabilities for therapeutic innovation.
Neo-1 is designed to rewire protein interactions, allowing drug developers to precisely engineer novel therapeutics, such as molecular glues, bifunctional degraders, and other proximity-based modalities. Unlike previous models that primarily decode molecular structures, Neo-1 enables de novo molecular design, making it a transformative tool for drug development.
“Our vision is to make protein interactions programmable,” said Luca Naef, Co-Founder & CTO of VantAI, who led Neo-1’s development. “Existing models can predict molecular structures, but true innovation requires the ability to design them. Neo-1, for the first time, achieves this in a single unified model.”
Neo-1 represents a major shift in molecular modeling. While previous atomistic foundation models only predicted atomic coordinates, Neo-1 generates latent molecular representations that can be decoded into three-dimensional structures. This capability allows Neo-1 to predict protein-small molecule interactions and generate entirely new molecules tailored to specific binding sites.
The potential applications of Neo-1 are vast. By unifying de novo design and structure prediction, the model enhances drug discovery, particularly in the development of molecular glues and other emerging therapeutic modalities where VantAI is at the forefront.
Key advancements in Neo-1 include:
- Multimodal inputs — The model accepts various input types, including partial sequences, structural data, and experimental constraints derived from VantAI’s NeoLink platform.
- Unified molecular generation and structure prediction — Enables atomic-resolution design and reconstruction of protein interfaces, crucial for challenging mechanisms of action (MOAs) like molecular glues.
- Massive-scale training — One of the largest diffusion-based models in biology, trained on structural and synthetic datasets using hundreds of NVIDIA H100 GPUs.
- Custom datasets and tools — Incorporates PINDER & PLINDER (co-developed with NVIDIA) and synthetic data from GPU-mmseqs2, a tool developed by NVIDIA and SNU, now slated for deployment via NVIDIA’s MSA-Search NIM.
Neo-1’s training on VantAI’s proprietary NeoLink dataset significantly enhances its performance. The model’s precision in molecular design and protein interface reconstruction at atomic resolution allows it to generate active small molecules for previously undruggable targets in mere weeks, as opposed to the years traditionally required.
Michael Bronstein, Chief Scientist at VantAI and DeepMind Professor of AI at the University of Oxford, emphasized Neo-1’s transformative impact. “Neo-1 unlocks the potential of VantAI’s high-throughput ‘black-box’ data platform, NeoLink. By combining a frontier AI approach with a unique data source, VantAI is positioned to revolutionize therapeutic design by deciphering the geometric vocabulary of protein interactions across the proteome.”
Anthony Costa, Director of Digital Biology at NVIDIA, echoed these sentiments: “Neo-1 is a breakthrough model that enables all-atom de novo design across biomolecular space alongside remarkable multimodal structure prediction. Acceleration of Neo-1 on the NVIDIA platform is essential for advancing scientific discovery.”
VantAI is now deploying Neo-1 to select commercial and academic partners, including Janssen (J&J), Blueprint Medicines, and Bristol Myers Squibb. The company aims to leverage Neo-1 to expedite key milestones in its discovery collaborations and internal research pipeline.
With Neo-1, VantAI is pioneering a new era in AI-driven molecular design, reshaping the future of drug discovery and therapeutic development.
About VantAI
VantAI is pioneering a transformative approach to drug discovery by illuminating the dynamic networks of protein interactions that drive biological function. Leveraging our groundbreaking NeoLink structural proteomics platform and next generation foundation models, we generate unprecedented interactomics data at scale, revealing how molecules connect, interact, and shape cellular behavior — in 3D. Alongside a robust and mechanistically differentiated internal pipeline, VantAI collaborates extensively with external partners to accelerate the delivery of innovative therapies. Our cross-disciplinary team of scientists and engineers is uniquely positioned to unlock novel therapeutic strategies that induce, modulate, or block protein interfaces—making previously undruggable targets accessible and providing powerful new ways to target diseases by rewiring cellular circuitry.
