Biomolecular structure prediction is now often run at proteome scale, where the goal is to move an entire worklist through the pipeline efficiently. NVIDIA...

Biomolecular structure prediction is now often run at proteome scale, where the goal is to move an entire worklist through the pipeline efficiently. NVIDIA BioNeMo Inference Runtime (BioIR) helps accelerate supported biomolecular structure-prediction models on NVIDIA GPUs while keeping the familiar PyTorch workflow. It uses optimized kernels and, where applicable, CUDA Graphs to speed model…

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Agentic AI is changing how research is done. AI scientists can read papers, propose hypotheses, call models, and determine which experiments to prioritize next....

Agentic AI is changing how research is done. AI scientists can read papers, propose hypotheses, call models, and determine which experiments to prioritize next. First proving their value in software engineering, coding agents now write, test, and ship production code. Scientific research can be more demanding and iterative. Researchers continually evaluate evidence, refine hypotheses…

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Biomolecular structure prediction and co-folding with models like OpenFold3 are now mainstream, large-scale workloads powering drug discovery and protein...

Biomolecular structure prediction and co-folding with models like OpenFold3 are now mainstream, large-scale workloads powering drug discovery and protein design. Increasingly, they’re driven end-to-end by AI agents. For an agent to run that pipeline well, every step needs to be fast and scalable: Multiple Sequence Alignment (MSA) generation, co-folding inference, serving, and multi-GPU scale-out.

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AI scientists are emerging as a new interface for scientific computing. These agents can read papers, write code, generate hypotheses, call APIs, inspect files,...

AI scientists are emerging as a new interface for scientific computing. These agents can read papers, write code, generate hypotheses, call APIs, inspect files, and iterate on results. But science isn’t software engineering. There is no test suite that turns green when a hypothesis is correct; discovery is iterative, uncertain, and grounded in the physical world. You can’t take a general coding…

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Transformer architectures are the backbone of many modern large language and generative AI models. As these models grow in size, training runs consume more GPU...

Transformer architectures are the backbone of many modern large language and generative AI models. As these models grow in size, training runs consume more GPU hours and more engineering iteration time. Accelerating transformers is therefore not just a performance optimization, but directly affects how quickly teams can experiment and how large a model they can afford to train.

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Foundation models are reshaping computational biology. Pretrained on massive corpora of protein or genomic sequences, models such as ESM2 (a protein language...

Foundation models are reshaping computational biology. Pretrained on massive corpora of protein or genomic sequences, models such as ESM2 (a protein language model) and Evo 2 (a DNA language model) capture statistical regularities of biological sequences. These transfer well to a wide range of downstream tasks, including structure prediction, variant effect, and functional annotation.

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For decades, computational biology has operated under a reductionist compromise. To fit complex biological systems into the limited memory of a single GPU,...

For decades, computational biology has operated under a reductionist compromise. To fit complex biological systems into the limited memory of a single GPU, researchers have had to deconstruct them into isolated fragments—single proteins or small domains. This created a context gap, where larger proteins or complexes could not be folded zero-shot due to GPU hardware memory constraints. Now…

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Proteins rarely function in isolation as individual monomers. Most biological processes are governed by proteins interacting with other proteins, forming...

Proteins rarely function in isolation as individual monomers. Most biological processes are governed by proteins interacting with other proteins, forming protein complexes whose structures are described in the hierarchy of protein structure as the quaternary representation. This represents one level of complexity up from tertiary representations, the 3D structure of monomers…

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