Connecting Large Language Model Agent to High Performance Computing Resource

The Large Language Model agent workflow enables the LLM to invoke tool functions to increase the performance on specific scientific domain questions. To tackle large scale of scientific research, it requires access to computing resource and parallel computing setup. In this work, we implemented Parsl to the LangChain/LangGraph tool call setup, to bridge the gap between the LLM agent to the computing resource. Two tool call implementations were set up and tested on both local workstation and HPC environment on Polaris/ALCF. The first implementation with Parsl-enabled LangChain tool node queues the tool functions concurrently to the Parsl workers for parallel execution. The second configuration is implemented by converting the tool functions into Parsl ensemble functions, and is more suitable for large task on super computer environment. The LLM agent workflow was prompted to run molecular dynamics simulations, with different protein structure and simulation conditions. These results showed the LLM agent tools were managed and executed concurrently by Parsl on the available computing resource.

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.

Speech enhancement deep-learning architecture for efficient edge processing

Deep learning has become a de facto method of choice for speech enhancement tasks with significant improvements in speech quality. However, real-time processing with reduced size and computations for low-power edge devices drastically degrades speech quality. Recently, transformer-based architectures have greatly reduced the memory requirements and provided ways to improve the model performance through local and global contexts. However, the transformer operations remain computationally heavy. In this work, we introduce WaveUNet squeeze-excitation Res2 (WSR)-based metric generative adversarial network (WSR-MGAN) architecture that can be efficiently implemented on low-power edge devices for noise suppression tasks while maintaining speech quality. We utilize multi-scale features using Res2Net blocks that can be related to spectral content used in speech-processing tasks. In the generator, we integrate squeeze-excitation blocks (SEB) with multi-scale features for maintaining local and global contexts along with gated recurrent units (GRUs). The proposed approach is optimized through a combined loss function calculated over raw waveform, multi-resolution magnitude spectrogram, and objective metrics using a metric discriminator. Experimental results in terms of various objective metrics on VoiceBank+DEMAND and DNS-2020 challenge datasets demonstrate that the proposed speech enhancement (SE) approach outperforms the baselines and achieves state-of-the-art (SOTA) performance in the time domain.

Equivariant Graph Neural Operator for Modeling 3D Dynamics

Modeling the complex three-dimensional (3D) dynamics of relational systems is an important problem in the natural sciences, with applications ranging from molecular simulations to particle mechanics. Machine learning methods have achieved good success by learning graph neural networks to model spatial interactions. However, these approaches do not faithfully capture temporal correlations since they only model next-step predictions. In this work, we propose Equivariant Graph Neural Operator (EGNO), a novel and principled method that directly models dynamics as trajectories instead of just next-step prediction. Different from existing methods, EGNO explicitly learns the temporal evolution of 3D dynamics where we formulate the dynamics as a function over time and learn neural operators to approximate it. To capture the temporal correlations while keeping the intrinsic SE(3)-equivariance, we develop equivariant temporal convolutions parameterized in the Fourier space and build EGNO by stacking the Fourier layers over equivariant networks. EGNO is the first operator learning framework that is capable of modeling solution dynamics functions over time while retaining 3D equivariance. Comprehensive experiments in multiple domains, including particle simulations, human motion capture, and molecular dynamics, demonstrate the significantly superior performance of EGNO against existing methods, thanks to the equivariant temporal modeling.

DeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies

In the upcoming decade, deep learning may revolutionize the natural sciences, enhancing our capacity to model and predict natural occurrences. This could herald a new era of scientific exploration, bringing significant advancements across sectors from drug development to renewable energy. To answer this call, we present DeepSpeed4Science initiative (deepspeed4science.ai) which aims to build unique capabilities through AI system technology innovations to help domain experts to unlock today's biggest science mysteries. By leveraging DeepSpeed's current technology pillars (training, inference and compression) as base technology enablers, DeepSpeed4Science will create a new set of AI system technologies tailored for accelerating scientific discoveries by addressing their unique complexity beyond the common technical approaches used for accelerating generic large language models (LLMs). In this paper, we showcase the early progress we made with DeepSpeed4Science in addressing two of the critical system challenges in structural biology research.

Linking the Dynamic PicoProbe Analytical Electron-Optical Beam Line / Microscope to Supercomputers

The Dynamic PicoProbe at Argonne National Laboratory is undergoing upgrades that will enable it to produce up to 100s of GB of data per day. While this data is highly important for both fundamental science and industrial applications, there is currently limited on-site infrastructure to handle these high-volume data streams. We address this problem by providing a software architecture capable of supporting large-scale data transfers to the neighboring supercomputers at the Argonne Leadership Computing Facility. To prepare for future scientific workflows, we implement two instructive use cases for hyperspectral and spatiotemporal datasets, which include: (i) off-site data transfer, (ii) machine learning/artificial intelligence and traditional data analysis approaches, and (iii) automatic metadata extraction and cataloging of experimental results. This infrastructure supports expected workloads and also provides domain scientists the ability to reinterrogate data from past experiments to yield additional scientific value and derive new insights.

Towards a Modular Architecture for Science Factories

Advances in robotic automation, high-performance computing (HPC), and artificial intelligence (AI) encourage us to conceive of science factories: large, general-purpose computation- and AI-enabled self-driving laboratories (SDLs) with the generality and scale needed both to tackle large discovery problems and to support thousands of scientists. Science factories require modular hardware and software that can be replicated for scale and (re)configured to support many applications. To this end, we propose a prototype modular science factory architecture in which reconfigurable modules encapsulating scientific instruments are linked with manipulators to form workcells, that can themselves be combined to form larger assemblages, and linked with distributed computing for simulation, AI model training and inference, and related tasks. Workflows that perform sets of actions on modules can be specified, and various applications, comprising workflows plus associated computational and data manipulation steps, can be run concurrently. We report on our experiences prototyping this architecture and applying it in experiments involving 15 different robotic apparatus, five applications (one in education, two in biology, two in materials), and a variety of workflows, across four laboratories. We describe the reuse of modules, workcells, and workflows in different applications, the migration of applications between workcells, and the use of digital twins, and suggest directions for future work aimed at yet more generality and scalability. Code and data are available at https://ad-sdl.github.io/wei2023 and in the Supplementary Information

Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-Threats

Fast screening of drug molecules based on the ligand binding affinity is an important step in the drug discovery pipeline. Graph neural fingerprint is a promising method for developing molecular docking surrogates with high throughput and great fidelity. In this study, we built a COVID-19 drug docking dataset of about 300,000 drug candidates on 23 coronavirus protein targets. With this dataset, we trained graph neural fingerprint docking models for high-throughput virtual COVID-19 drug screening. The graph neural fingerprint models yield high prediction accuracy on docking scores with the mean squared error lower than $0.21$ kcal/mol for most of the docking targets, showing significant improvement over conventional circular fingerprint methods. To make the neural fingerprints transferable for unknown targets, we also propose a transferable graph neural fingerprint method trained on multiple targets. With comparable accuracy to target-specific graph neural fingerprint models, the transferable model exhibits superb training and data efficiency. We highlight that the impact of this study extends beyond COVID-19 dataset, as our approach for fast virtual ligand screening can be easily adapted and integrated into a general machine learning-accelerated pipeline to battle future bio-threats.

On the Robustness of AlphaFold: A COVID-19 Case Study

Protein folding neural networks (PFNNs) such as AlphaFold predict remarkably accurate structures of proteins compared to other approaches. However, the robustness of such networks has heretofore not been explored. This is particularly relevant given the broad social implications of such technologies and the fact that biologically small perturbations in the protein sequence do not generally lead to drastic changes in the protein structure. In this paper, we demonstrate that AlphaFold does not exhibit such robustness despite its high accuracy. This raises the challenge of detecting and quantifying the extent to which these predicted protein structures can be trusted. To measure the robustness of the predicted structures, we utilize (i) the root-mean-square deviation (RMSD) and (ii) the Global Distance Test (GDT) similarity measure between the predicted structure of the original sequence and the structure of its adversarially perturbed version. We prove that the problem of minimally perturbing protein sequences to fool protein folding neural networks is NP-complete. Based on the well-established BLOSUM62 sequence alignment scoring matrix, we generate adversarial protein sequences and show that the RMSD between the predicted protein structure and the structure of the original sequence are very large when the adversarial changes are bounded by (i) 20 units in the BLOSUM62 distance, and (ii) five residues (out of hundreds or thousands of residues) in the given protein sequence. In our experimental evaluation, we consider 111 COVID-19 proteins in the Universal Protein resource (UniProt), a central resource for protein data managed by the European Bioinformatics Institute, Swiss Institute of Bioinformatics, and the US Protein Information Resource. These result in an overall GDT similarity test score average of around 34%, demonstrating a substantial drop in the performance of AlphaFold.

Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks

The process of screening molecules for desirable properties is a key step in several applications, ranging from drug discovery to material design. During the process of drug discovery specifically, protein-ligand docking, or chemical docking, is a standard in-silico scoring technique that estimates the binding affinity of molecules with a specific protein target. Recently, however, as the number of virtual molecules available to test has rapidly grown, these classical docking algorithms have created a significant computational bottleneck. We address this problem by introducing Deep Surrogate Docking (DSD), a framework that applies deep learning-based surrogate modeling to accelerate the docking process substantially. DSD can be interpreted as a formalism of several earlier surrogate prefiltering techniques, adding novel metrics and practical training practices. Specifically, we show that graph neural networks (GNNs) can serve as fast and accurate estimators of classical docking algorithms. Additionally, we introduce FiLMv2, a novel GNN architecture which we show outperforms existing state-of-the-art GNN architectures, attaining more accurate and stable performance by allowing the model to filter out irrelevant information from data more efficiently. Through extensive experimentation and analysis, we show that the DSD workflow combined with the FiLMv2 architecture provides a 9.496x speedup in molecule screening with a <3% recall error rate on an example docking task. Our open-source code is available at https://github.com/ryienh/graph-dock.