No Need to Know Physics: Resilience of Process-based Model-free Anomaly Detection for Industrial Control Systems

In recent years, a number of process-based anomaly detection schemes for Industrial Control Systems were proposed. In this work, we provide the first systematic analysis of such schemes, and introduce a taxonomy of properties that are verified by those detection systems. We then present a novel general framework to generate adversarial spoofing signals that violate physical properties of the system, and use the framework to analyze four anomaly detectors published at top security conferences. We find that three of those detectors are susceptible to a number of adversarial manipulations (e.g., spoofing with precomputed patterns), which we call Synthetic Sensor Spoofing and one is resilient against our attacks. We investigate the root of its resilience and demonstrate that it comes from the properties that we introduced. Our attacks reduce the Recall (True Positive Rate) of the attacked schemes making them not able to correctly detect anomalies. Thus, the vulnerabilities we discovered in the anomaly detectors show that (despite an original good detection performance), those detectors are not able to reliably learn physical properties of the system. Even attacks that prior work was expected to be resilient against (based on verified properties) were found to be successful. We argue that our findings demonstrate the need for both more complete attacks in datasets, and more critical analysis of process-based anomaly detectors. We plan to release our implementation as open-source, together with an extension of two public datasets with a set of Synthetic Sensor Spoofing attacks as generated by our framework

Efficient Calculation of Derivatives of Integrals in a Basis of Non-Separable Gaussians Through Exploitation of Sparsity

A computational procedure is developed for the efficient calculation of derivatives of integrals over non-separable Gaussian-type basis functions, used for the evaluation of gradients of the total energy in quantum-mechanical simulations. The approach, based on symbolic computation with computer algebra systems and automated generation of optimized subroutines, takes full advantage of sparsity and is here applied to first energy derivatives with respect to nuclear displacements and lattice parameters of molecules and materials. The implementation in the \textsc{Crystal} code is presented and the considerably improved computational efficiency over the previous implementation is illustrated. To this purpose, three different tasks involving the use of analytical forces are considered: i) geometry optimization; ii) harmonic frequency calculation; iii) elastic tensor calculation. Three test case materials are selected as representatives of different classes: i) a metallic 2D model of the Cu (111) surface; ii) a wide-gap semiconductor ZnO crystal, with a wurtzite-type structure; and iii) a porous metal-organic crystal, namely the ZIF-8 Zinc-imidazolate framework. Finally, it is argued that the present symbolic approach is particularly amenable to generalizations, and its potential application to other derivatives is sketched

Anharmonic Terms of the Potential Energy Surface: A Group Theoretical Approach

In the framework of density functional theory (DFT) simulations of molecules and materials, anharmonic terms of the potential energy surface are commonly computed numerically, with an associated cost that rapidly increases with the size of the system. Recently, an efficient approach to calculate cubic and quartic interatomic force constants in the basis of normal modes [Theor. Chem. Acc., 120, 23 (2008)] was implemented in the Crystal program [J. Chem. Theory Comput., 15, 3755-3765 (2019)]. By applying group theory, we are able to further reduce the associated computational cost, as the exploitation of point symmetry can significantly reduce the number of distinct atomically displaced nuclear configurations to be explicitly explored for energy and forces calculations. Our strategy stems from Wigner's theorem and the fact that normal modes are bases of the irreducible representations (irreps) of the point group. The proposed group theoretical approach is implemented in the Crystal program and its efficiency assessed on six test case systems: four molecules (methane, CH4; tetrahedrane, C4H4; cyclo-exasulfur, S6; cubane, C8H8), and two three-dimensional crystals (Magnesium oxide, MgO; and a prototypical Zinc-imidazolate framework, ZIF-8). The speedup imparted by this approach is consistently very large in all high-symmetry molecular and periodic systems, peaking at 76% for MgO

Synthesis of phenylacetaldehyde amidines and their intramolecular cyclization

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Structural Relaxation of Materials with Spin-Orbit Coupling: Analytical Forces in Spin-Current DFT

Analytical gradients of the total energy are provided for local density and generalized-gradient hybrid approximations to generalized Kohn-Sham spin-current density functional theory (SCDFT). It is shown that gradients may be determined analytically, in a two-component framework, including spin-orbit coupling (SOC), with high accuracy. We demonstrate that renormalization of the electron-electron potential by SOC-induced spin-currents can account for considerable modification of crystal structures. In the case of Iodine-based molecular crystals, the effect may amount to more than half of the total modification of the structure by SOC. Such effects necessitate an SCDFT, rather than DFT, formulation, in which exchange-correlation functionals are endowed with an explicit dependence on spin-current densities. An implementation is presented in the \textsc{Crystal} program

Measurement incompatibility is strictly stronger than disturbance

The core of Heisenberg's argument for the uncertainty principle, involving the famous $\gamma$-ray microscope $\textit{Gedankenexperiment}$, consists in the existence of measurements that irreversibly alter the state of the system on which they are acting, causing an irreducible disturbance on subsequent measurements. The argument was put forward to justify the existence of incompatible measurements, namely, measurements that cannot be performed jointly. In this Letter, on the one hand, we provide a compelling argument showing that incompatibility is indeed a sufficient condition for disturbance, while, on the other hand, we exhibit a toy theory that is a counterexample for the converse implication.Comment: 21 pages (5 main text + 16 supplemental material); no figures, lots of diagram