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Currently, over half of the computing power at CERN GRID is used to run High Energy Physics simulations. The recent updates at the Large Hadron Collider (LHC) create the need for developing more efficient simulation methods. In particular, there exists a demand for a fast simulation of the neutron Zero Degree Calorimeter, where existing Monte Carlo-based methods impose a significant computational burden. We propose an alternative approach to the problem that leverages machine learning. Our solution utilises neural network classifiers and generative models to directly simulate the response of the calorimeter. In particular, we examine the performance of variational autoencoders and generative adversarial networks, expanding the GAN architecture by an additional regularisation network and a simple, yet effective postprocessing step. Our approach increases the simulation speed by 2 orders of magnitude while maintaining the high fidelity of the simulation.

One of the foundational results in quantum mechanics is the Kochen-Specker (KS) theorem, which states that any theory whose predictions agree with quantum mechanics must be contextual, i.e., a quantum observation cannot be understood as revealing a pre-existing value. The theorem hinges on the existence of a mathematical object called a KS vector system. While many KS vector systems are known to exist, the problem of finding the minimum KS vector system has remained stubbornly open for over 55 years, despite significant attempts by leading scientists and mathematicians. In this paper, we present a new method based on a combination of a SAT solver and a computer algebra system (CAS) to address this problem. Our approach improves the lower bound on the minimum number of vectors in a KS system from 22 to 24, and is about 35,000 times more efficient compared to the previous best computational methods. The increase in efficiency derives from the fact we are able to exploit the powerful combinatorial search-with-learning capabilities of a SAT solver together with the isomorph-free exhaustive generation methods of a CAS. The quest for the minimum KS vector system is motivated by myriad applications such as simplifying experimental tests of contextuality, zero-error classical communication, dimension witnessing, and the security of certain quantum cryptographic protocols. To the best of our knowledge, this is the first application of a novel SAT+CAS system to a problem in the realm of quantum foundations.

Generative diffusion models, including Stable Diffusion and Midjourney, can generate visually appealing, diverse, and high-resolution images for various applications. These models are trained on billions of internet-sourced images, raising significant concerns about the potential unauthorized use of copyright-protected images. In this paper, we examine whether it is possible to determine if a specific image was used in the training set, a problem known in the cybersecurity community and referred to as a membership inference attack. Our focus is on Stable Diffusion, and we address the challenge of designing a fair evaluation framework to answer this membership question. We propose a methodology to establish a fair evaluation setup and apply it to Stable Diffusion, enabling potential extensions to other generative models. Utilizing this evaluation setup, we execute membership attacks (both known and newly introduced). Our research reveals that previously proposed evaluation setups do not provide a full understanding of the effectiveness of membership inference attacks. We conclude that the membership inference attack remains a significant challenge for large diffusion models (often deployed as black-box systems), indicating that related privacy and copyright issues will persist in the foreseeable future.

Modern high-order discretizations bear considerable potential for the exascale era due to their high fidelity and the high, local computational load that allows for computational efficiency in massively parallel simulations. To this end, the discontinuous Galerkin (DG) framework FLEXI was selected to demonstrate exascale readiness within the Center of Excellence for Exascale CFD (CEEC) by simulating shock buffet on a three-dimensional wing segment at transsonic flight conditions. This paper summarizes the recent progress made to enable the simulation of this challenging exascale problem. For this, it is first demonstrated that FLEXI scales excellently to over 500 000 CPU cores on HAWK at the HLRS. To tackle the considerable resolution requirements near the wall, a novel wall model is proposed that takes compressibility effects into account and yields decent results for the simulation of a NACA 64A-110 airfoil. To address the shocks in the domain, a finite-volume-based shock capturing method was implemented in FLEXI, which is validated here using the simulation of a linear compressor cascade at supersonic flow conditions, where the method is demonstrated to yield efficient, robust and accurate results. Lastly, we present the TensorFlow-Fortran-Binding (TFFB) as an easy-to-use library to deploy trained machine learning models in Fortran solvers such as FLEXI.

We show that any randomized first-order algorithm which minimizes a $d$-dimensional, $1$-Lipschitz convex function over the unit ball must either use $\Omega(d^{2-\delta})$ bits of memory or make $\Omega(d^{1+\delta/6-o(1)})$ queries, for any constant $\delta\in (0,1)$ and when the precision $\epsilon$ is quasipolynomially small in $d$. Our result implies that cutting plane methods, which use $\tilde{O}(d^2)$ bits of memory and $\tilde{O}(d)$ queries, are Pareto-optimal among randomized first-order algorithms, and quadratic memory is required to achieve optimal query complexity for convex optimization.

Algorithms for solving the linear classification problem have a long history, dating back at least to 1936 with linear discriminant analysis. For linearly separable data, many algorithms can obtain the exact solution to the corresponding 0-1 loss classification problem efficiently, but for data which is not linearly separable, it has been shown that this problem, in full generality, is NP-hard. Alternative approaches all involve approximations of some kind, including the use of surrogates for the 0-1 loss (for example, the hinge or logistic loss) or approximate combinatorial search, none of which can be guaranteed to solve the problem exactly. Finding efficient algorithms to obtain an exact i.e. globally optimal solution for the 0-1 loss linear classification problem with fixed dimension, remains an open problem. In research we report here, we detail the construction of a new algorithm, incremental cell enumeration (ICE), that can solve the 0-1 loss classification problem exactly in polynomial time. To our knowledge, this is the first, rigorously-proven polynomial time algorithm for this long-standing problem.

Transition path theory (TPT) is a mathematical framework for quantifying rare transition events between a pair of selected metastable states $A$ and $B$. Central to TPT is the committor function, which describes the probability to hit the metastable state $B$ prior to $A$ from any given starting point of the phase space. Once the committor is computed, the transition channels and the transition rate can be readily found. The committor is the solution to the backward Kolmogorov equation with appropriate boundary conditions. However, solving it is a challenging task in high dimensions due to the need to mesh a whole region of the ambient space. In this work, we explore the finite expression method (FEX, Liang and Yang (2022)) as a tool for computing the committor. FEX approximates the committor by an algebraic expression involving a fixed finite number of nonlinear functions and binary arithmetic operations. The optimal nonlinear functions, the binary operations, and the numerical coefficients in the expression template are found via reinforcement learning. The FEX-based committor solver is tested on several high-dimensional benchmark problems. It gives comparable or better results than neural network-based solvers. Most importantly, FEX is capable of correctly identifying the algebraic structure of the solution which allows one to reduce the committor problem to a low-dimensional one and find the committor with any desired accuracy.

NeurAlly-Decomposed Oracle (NADO) is a powerful approach for controllable generation with large language models. Differentiating from finetuning/prompt tuning, it has the potential to avoid catastrophic forgetting of the large base model and achieve guaranteed convergence to an entropy-maximized closed-form solution without significantly limiting the model capacity. Despite its success, several challenges arise when applying NADO to more complex scenarios. First, the best practice of using NADO for the composition of multiple control signals is under-explored. Second, vanilla NADO suffers from gradient vanishing for low-probability control signals and is highly reliant on the forward-consistency regularization. In this paper, we study the aforementioned challenges when using NADO theoretically and empirically. We show we can achieve guaranteed compositional generalization of NADO with a certain practice, and propose a novel alternative parameterization of NADO to perfectly guarantee the forward-consistency. We evaluate the improved training of NADO, i.e. NADO++, on CommonGen. Results show that NADO++ improves the effectiveness of the algorithm in multiple aspects.

Human-in-the-loop aims to train an accurate prediction model with minimum cost by integrating human knowledge and experience. Humans can provide training data for machine learning applications and directly accomplish some tasks that are hard for computers in the pipeline with the help of machine-based approaches. In this paper, we survey existing works on human-in-the-loop from a data perspective and classify them into three categories with a progressive relationship: (1) the work of improving model performance from data processing, (2) the work of improving model performance through interventional model training, and (3) the design of the system independent human-in-the-loop. Using the above categorization, we summarize major approaches in the field, along with their technical strengths/ weaknesses, we have simple classification and discussion in natural language processing, computer vision, and others. Besides, we provide some open challenges and opportunities. This survey intends to provide a high-level summarization for human-in-the-loop and motivates interested readers to consider approaches for designing effective human-in-the-loop solutions.

Graph Neural Networks (GNNs) have been studied from the lens of expressive power and generalization. However, their optimization properties are less well understood. We take the first step towards analyzing GNN training by studying the gradient dynamics of GNNs. First, we analyze linearized GNNs and prove that despite the non-convexity of training, convergence to a global minimum at a linear rate is guaranteed under mild assumptions that we validate on real-world graphs. Second, we study what may affect the GNNs' training speed. Our results show that the training of GNNs is implicitly accelerated by skip connections, more depth, and/or a good label distribution. Empirical results confirm that our theoretical results for linearized GNNs align with the training behavior of nonlinear GNNs. Our results provide the first theoretical support for the success of GNNs with skip connections in terms of optimization, and suggest that deep GNNs with skip connections would be promising in practice.