We developed a deep generative model-based variational free energy approach to the equations of state of dense hydrogen. We employ a normalizing flow network to model the proton Boltzmann distribution and a fermionic neural network to model the electron wave function at given proton positions. By jointly optimizing the two neural networks we reached a comparable variational free energy to the previous coupled electron-ion Monte Carlo calculation. The predicted equation of state of dense hydrogen under planetary conditions is denser than the findings of ab initio molecular dynamics calculation and empirical chemical model. Moreover, direct access to the entropy and free energy of dense hydrogen opens new opportunities in planetary modeling and high-pressure physics research.
Policymakers often use recursive binary split rules to partition populations based on binary outcomes and target subpopulations whose probability of the binary event exceeds a threshold. We call such problems Latent Probability Classification (LPC). Practitioners typically employ Classification and Regression Trees (CART) for LPC. We prove that in the context of LPC, classic CART and the knowledge distillation method, whose student model is a CART (referred to as KD-CART), are suboptimal. We propose Maximizing Distance Final Split (MDFS), which generates split rules that strictly dominate CART/KD-CART under the unique intersect assumption. MDFS identifies the unique best split rule, is consistent, and targets more vulnerable subpopulations than CART/KD-CART. To relax the unique intersect assumption, we additionally propose Penalized Final Split (PFS) and weighted Empirical risk Final Split (wEFS). Through extensive simulation studies, we demonstrate that the proposed methods predominantly outperform CART/KD-CART. When applied to real-world datasets, MDFS generates policies that target more vulnerable subpopulations than the CART/KD-CART.
Since proposed in the 70s, the Non-Equilibrium Green Function (NEGF) method has been recognized as a standard approach to quantum transport simulations. Although it achieves superiority in simulation accuracy, the tremendous computational cost makes it unbearable for high-throughput simulation tasks such as sensitivity analysis, inverse design, etc. In this work, we propose AD-NEGF, to our best knowledge the first end-to-end differentiable NEGF model for quantum transport simulations. We implement the entire numerical process in PyTorch, and design customized backward pass with implicit layer techniques, which provides gradient information at an affordable cost while guaranteeing the correctness of the forward simulation. The proposed model is validated with applications in calculating differential physical quantities, empirical parameter fitting, and doping optimization, which demonstrates its capacity to accelerate the material design process by conducting gradient-based parameter optimization.
Domain-specific software and hardware co-design is encouraging as it is much easier to achieve efficiency for fewer tasks. Agile domain-specific benchmarking speeds up the process as it provides not only relevant design inputs but also relevant metrics, and tools. Unfortunately, modern workloads like Big data, AI, and Internet services dwarf the traditional one in terms of code size, deployment scale, and execution path, and hence raise serious benchmarking challenges. This paper proposes an agile domain-specific benchmarking methodology. Together with seventeen industry partners, we identify ten important end-to-end application scenarios, among which sixteen representative AI tasks are distilled as the AI component benchmarks. We propose the permutations of essential AI and non-AI component benchmarks as end-to-end benchmarks. An end-to-end benchmark is a distillation of the essential attributes of an industry-scale application. We design and implement a highly extensible, configurable, and flexible benchmark framework, on the basis of which, we propose the guideline for building end-to-end benchmarks, and present the first end-to-end Internet service AI benchmark. The preliminary evaluation shows the value of our benchmark suite---AIBench against MLPerf and TailBench for hardware and software designers, micro-architectural researchers, and code developers. The specifications, source code, testbed, and results are publicly available from the web site \url{http://www.benchcouncil.org/AIBench/index.html}.
Boltzmann machines are physics informed generative models with wide applications in machine learning. They can learn the probability distribution from an input dataset and generate new samples accordingly. Applying them back to physics, the Boltzmann machines are ideal recommender systems to accelerate Monte Carlo simulation of physical systems due to their flexibility and effectiveness. More intriguingly, we show that the generative sampling of the Boltzmann Machines can even discover unknown cluster Monte Carlo algorithms. The creative power comes from the latent representation of the Boltzmann machines, which learn to mediate complex interactions and identify clusters of the physical system. We demonstrate these findings with concrete examples of the classical Ising model with and without four spin plaquette interactions. Our results endorse a fresh research paradigm where intelligent machines are designed to create or inspire human discovery of innovative algorithms.
Recommender systems play an essential role in the modern business world. They recommend favorable items like books, movies, and search queries to users based on their past preferences. Applying similar ideas and techniques to Monte Carlo simulations of physical systems boosts their efficiency without sacrificing accuracy. Exploiting the quantum to classical mapping inherent in the continuous-time quantum Monte Carlo methods, we construct a classical molecular gas model to reproduce the quantum distributions. We then utilize powerful molecular simulation techniques to propose efficient quantum Monte Carlo updates. The recommender engine approach provides a general way to speed up the quantum impurity solvers.
Unsupervised learning is a discipline of machine learning which aims at discovering patterns in big data sets or classifying the data into several categories without being trained explicitly. We show that unsupervised learning techniques can be readily used to identify phases and phases transitions of many body systems. Starting with raw spin configurations of a prototypical Ising model, we use principal component analysis to extract relevant low dimensional representations the original data and use clustering analysis to identify distinct phases in the feature space. This approach successfully finds out physical concepts such as order parameter and structure factor to be indicators of the phase transition. We discuss future prospects of discovering more complex phases and phase transitions using unsupervised learning techniques.