The FAIR Universe – HiggsML Uncertainty Challenge focused on measuring the physical properties of elementary particles with imperfect simulators. Participants were required to compute and report confidence intervals for a parameter of interest regarding the Higgs boson while accounting for various systematic (epistemic) uncertainties. The dataset is a tabular dataset of 28 features and 280 million instances. Each instance represents a simulated proton-proton collision as observed at CERN’s Large Hadron Collider in Geneva, Switzerland. The features of these simulations were chosen to capture key characteristics of different types of particles. These include primary attributes, such as the energy and three-dimensional momentum of the particles, as well as derived attributes, which are calculated from the primary ones using domain-specific knowledge. Additionally, a label feature designates each instance’s type of proton-proton collision, distinguishing the Higgs boson events of interest from three background sources. As outlined in this paper, the permanent dataset release allows long-term benchmarking of new techniques. The leading submissions, including Contrastive Normalising Flows and Density Ratios estimation through classification, are described. Our challenge has brought together the physics and machine learning communities to advance our understanding and methodologies in handling systematic uncertainties within AI techniques.

Pre-trained machine learning (ML) models have shown great performance for a wide range of applications, in particular in natural language processing (NLP) and computer vision (CV). Here, we study how pre-training could be used for scientific machine learning (SciML) applications, specifically in the context of transfer learning. We study the transfer behavior of these models as (i) the pretrained model size is scaled, (ii) the downstream training dataset size is scaled, (iii) the physics parameters are systematically pushed out of distribution, and (iv) how a single model pre-trained on a mixture of different physics problems can be adapted to various downstream applications. We find that—when fine-tuned appropriately—transfer learning can help reach desired accuracy levels with orders of magnitude fewer downstream examples (across different tasks that can even be out-of-distribution) than training from scratch, with consistent behaviour across a wide range of downstream examples. We also find that fine-tuning these models yields more performance gains as model size increases, compared to training from scratch on new downstream tasks. These results hold for a broad range of PDE learning tasks. All in all, our results demonstrate the potential of the “pre-train and fine-tune” paradigm for SciML problems, demonstrating a path towards building SciML foundation models. Our code is available as open-source.

We present a novel probabilistic programming framework that couples directly to existing large-scale simulators through a cross-platform probabilistic execution protocol, which allows general-purpose inference engines to record and control random number draws within simulators in a language-agnostic way. The execution of existing simulators as probabilistic programs enables highly interpretable posterior inference in the structured model defined by the simulator code base. We demonstrate the technique in particle physics, on a scientifically accurate simulation of the tau lepton decay, which is a key ingredient in establishing the properties of the Higgs boson. Inference efficiency is achieved via inference compilation where a deep recurrent neural network is trained to parameterize proposal distributions and control the stochastic simulator in a sequential importance sampling scheme, at a fraction of the computational cost of a Markov chain Monte Carlo baseline.

Probabilistic programming languages (PPLs) are receiving widespread attention for performing Bayesian inference in complex generative models. However, applications to science remain limited because of the impracticability of rewriting complex scientific simulators in a PPL, the computational cost of inference, and the lack of scalable implementations. To address these, we present a novel PPL framework that couples directly to existing scientific simulators through a cross-platform probabilistic execution protocol and provides Markov chain Monte Carlo (MCMC) and deep-learning-based inference compilation (IC) engines for tractable inference. To guide IC inference, we perform distributed training of a dynamic 3DCNN-LSTM architecture with a PyTorch-MPI-based framework on 1,024 32-core CPU nodes of the Cori supercomputer with a global mini-batch size of 128k: achieving a performance of 450 Tflop/s through enhancements to PyTorch. We demonstrate a Large Hadron Collider (LHC) use-case with the C++ Sherpa simulator and achieve the largest-scale posterior inference in a Turing-complete PPL.

Tasks involving the analysis of geometric (graph-and manifold-structured) data have recently gained prominence in the machine learning community, giving birth to a rapidly developing field of geometric deep learning. In this work, we leverage graph neural networks to improve signal detection in the IceCube neutrino observatory. The IceCube detector array is modeled as a graph, where vertices are sensors and edges are a learned function of the sensors spatial coordinates. As only a subset of IceCubes sensors is active during a given observation, we note the adaptive nature of our GNN, wherein computation is restricted to the input signal support. We demonstrate the effectiveness of our GNN architecture on a task classifying IceCube events, where it outperforms both a traditional physics-based method as well as classical 3D convolution neural networks.

This paper presents the first, 15-PetaFLOP Deep Learning system for solving scientific pattern classification problems on contemporary HPC architectures. We develop supervised convolutional architectures for discriminating signals in high-energy physics data as well as semi-supervised architectures for localizing and classifying extreme weather in climate data. Our Intelcaffe-based implementation obtains ~2TFLOP/s on a single Cori Phase-II Xeon-Phi node. We use a hybrid strategy employing synchronous node-groups, while using asynchronous communication across groups. We use this strategy to scale training of a single model to ~9600 Xeon-Phi nodes; obtaining peak performance of 11.73-15.07 PFLOP/s and sustained performance of 11.41-13.27 PFLOP/s. At scale, our HEP architecture produces state-of-the-art classification accuracy on a dataset with 10M images, exceeding that achieved by selections on high-level physics-motivated features. Our semi-supervised architecture successfully extracts weather patterns in a 15TB climate dataset. Our results demonstrate that Deep Learning can be optimized and scaled effectively on many-core, HPC systems.

Experiments in particle physics produce enormous quantities of data that must be analyzed and interpreted by teams of physicists. This analysis is often exploratory, where scientists are unable to enumerate the possible types of signal prior to performing the experiment. Thus, tools for summarizing, clustering, visualizing and classifying high-dimensional data are essential. In this work, we show that meaningful physical content can be revealed by transforming the raw data into a learned high-level representation using deep neural networks, with measurements taken at the Daya Bay Neutrino Experiment as a case study. We further show how convolutional deep neural networks can provide an effective classification filter with greater than 97% accuracy across different classes of physics events, significantly better than other machine learning approaches.

Computing k-Nearest Neighbors (KNN) is one of the core kernels used in many machine learning, data mining and scientific computing applications. Although kd-tree based O(log n) algorithms have been proposed for computing KNN, due to its inherent sequentiality, linear algorithms are being used in practice. This limits the applicability of such methods to millions of data points, with limited scalability for Big Data analytics challenges in the scientific domain. In this paper, we present parallel and highly optimized kd*tree based KNN algorithms (both construction and querying) suitable for distributed architectures. Our algorithm includes novel approaches for pruning search space and improving load balancing and partitioning among nodes and threads. Using TB-sized datasets from three science applications: astrophysics, plasma physics, and particle physics, we show that our implementation can construct kd-tree of 189 billion particles in 48 seconds on utilizing ~50,000 cores. We also demonstrate computation of KNN of 19 billion queries in 12 seconds. We demonstrate almost linear speedup both for shared and distributed memory computers. Our algorithms outperforms earlier implementations by more than order of magnitude, thereby radically improving the applicability of our implementation to state-of-the-art Big Data analytics problems.