BioNeMo Framework: a modular, high-performance library for AI model development in drug discovery

Artificial Intelligence models encoding biology and chemistry are opening new routes to high-throughput and high-quality in-silico drug development. However, their training increasingly relies on computational scale, with recent protein language models (pLM) training on hundreds of graphical processing units (GPUs). We introduce the BioNeMo Framework to facilitate the training of computational biology and chemistry AI models across hundreds of GPUs. Its modular design allows the integration of individual components, such as data loaders, into existing workflows and is open to community contributions. We detail technical features of the BioNeMo Framework through use cases such as pLM pre-training and fine-tuning. On 256 NVIDIA A100s, BioNeMo Framework trains a three billion parameter BERT-based pLM on over one trillion tokens in 4.2 days. The BioNeMo Framework is open-source and free for everyone to use.

The NVIDIA PilotNet Experiments

Four years ago, an experimental system known as PilotNet became the first NVIDIA system to steer an autonomous car along a roadway. This system represents a departure from the classical approach for self-driving in which the process is manually decomposed into a series of modules, each performing a different task. In PilotNet, on the other hand, a single deep neural network (DNN) takes pixels as input and produces a desired vehicle trajectory as output; there are no distinct internal modules connected by human-designed interfaces. We believe that handcrafted interfaces ultimately limit performance by restricting information flow through the system and that a learned approach, in combination with other artificial intelligence systems that add redundancy, will lead to better overall performing systems. We continue to conduct research toward that goal. This document describes the PilotNet lane-keeping effort, carried out over the past five years by our NVIDIA PilotNet group in Holmdel, New Jersey. Here we present a snapshot of system status in mid-2020 and highlight some of the work done by the PilotNet group.