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In personalized medicine, the ability to predict and optimize treatment outcomes across various time frames is essential. Additionally, the ability to select cost-effective treatments within specific budget constraints is critical. Despite recent advancements in estimating counterfactual trajectories, a direct link to optimal treatment selection based on these estimates is missing. This paper introduces a novel method integrating counterfactual estimation techniques and uncertainty quantification to recommend personalized treatment plans adhering to predefined cost constraints. Our approach is distinctive in its handling of continuous treatment variables and its incorporation of uncertainty quantification to improve prediction reliability. We validate our method using two simulated datasets, one focused on the cardiovascular system and the other on COVID-19. Our findings indicate that our method has robust performance across different counterfactual estimation baselines, showing that introducing uncertainty quantification in these settings helps the current baselines in finding more reliable and accurate treatment selection. The robustness of our method across various settings highlights its potential for broad applicability in personalized healthcare solutions., Comment: appeared at the workshop on Causal Representation Learning at NeurIPS 2024 (oral)

We present an investigation of how topological data analysis (TDA) can be applied to condition-based monitoring (CBM) of wind turbines for energy generation. TDA is a branch of data analysis focusing on extracting meaningful information from complex datasets by analyzing their structure in state space and computing their underlying topological features. By representing data in a high-dimensional state space, TDA enables the identification of patterns, anomalies, and trends in the data that may not be apparent through traditional signal processing methods. For this study, wind turbine data was acquired from a wind park in Norway via standard vibration sensors at different locations of the turbine's gearbox. Both the vibration acceleration data and its frequency spectra were recorded at infrequent intervals for a few seconds at high frequency and failure events were labelled as either gear-tooth or ball-bearing failures. The data processing and analysis are based on a pipeline where the time series data is first split into intervals and then transformed into multi-dimensional point clouds via a time-delay embedding. The shape of the point cloud is analyzed with topological methods such as persistent homology to generate topology-based key health indicators based on Betti numbers, information entropy and signal persistence. Such indicators are tested for CBM and diagnosis (fault detection) to identify faults in wind turbines and classify them accordingly. Topological indicators are shown to be an interesting alternative for failure identification and diagnosis of operational failures in wind turbines., Comment: To be published in the proceedings of the Annual Conference of the Prognostics and Health Management Society Style 2024

Inferring the causal structure underlying stochastic dynamical systems from observational data holds great promise in domains ranging from science and health to finance. Such processes can often be accurately modeled via stochastic differential equations (SDEs), which naturally imply causal relationships via "which variables enter the differential of which other variables". In this paper, we develop conditional independence (CI) constraints on coordinate processes over selected intervals that are Markov with respect to the acyclic dependence graph (allowing self-loops) induced by a general SDE model. We then provide a sound and complete causal discovery algorithm, capable of handling both fully and partially observed data, and uniquely recovering the underlying or induced ancestral graph by exploiting time directionality assuming a CI oracle. Finally, to make our algorithm practically usable, we also propose a flexible, consistent signature kernel-based CI test to infer these constraints from data. We extensively benchmark the CI test in isolation and as part of our causal discovery algorithms, outperforming existing approaches in SDE models and beyond.

Notions of counterfactual invariance (CI) have proven essential for predictors that are fair, robust, and generalizable in the real world. We propose graphical criteria that yield a sufficient condition for a predictor to be counterfactually invariant in terms of a conditional independence in the observational distribution. In order to learn such predictors, we propose a model-agnostic framework, called Counterfactually Invariant Prediction (CIP), building on the Hilbert-Schmidt Conditional Independence Criterion (HSCIC), a kernel-based conditional dependence measure. Our experimental results demonstrate the effectiveness of CIP in enforcing counterfactual invariance across various simulated and real-world datasets including scalar and multi-variate settings.

An $integral$ of a group $G$ is a group $H$ whose commutator subgroup is isomorphic to $G$. This paper continues the investigation on integrals of groups started in the work arXiv:1803.10179. We study: (1) A sufficient condition for a bound on the order of an integral for a finite integrable group and a necessary condition for a group to be integrable. (2) The existence of integrals that are $p$-groups for abelian $p$-groups, and of nilpotent integrals for all abelian groups. (3) Integrals of (finite or infinite) abelian groups, including nilpotent integrals, groups with finite index in some integral, periodic groups, torsion-free groups and finitely generated groups. (4) The variety of integrals of groups from a given variety, varieties of integrable groups and classes of groups whose integrals (when they exist) still belong to such a class. (5) Integrals of profinite groups and a characterization for integrability for finitely generated profinite centreless groups. (6) Integrals of Cartesian products, which are then used to construct examples of integrable profinite groups without a profinite integral. We end the paper with a number of open problems., Comment: 44 pages, no figures. Revised version with a new co-author (Claudio Quadrelli). The proof of Theorem 4.1(c) has been revised and Section 8 has been rewritten to address the comments of an anonymous referee

Given a finite group G, let cd(G) denote the set of degrees of the irreducible complex characters of G. The character degree graph of G is defined as the simple undirected graph whose vertices are the prime divisors of the numbers in cd(G), two distinct vertices p and q being adjacent if and only if pq divides some number in cd(G). In this paper, we consider the complement of the character degree graph, and we characterize the finite groups for which this complement graph is not bipartite. This extends the analysis of [1], where the solvable case was treated.

An $integral$ of a group $G$ is a group $H$ whose derived group (commutator subgroup) is isomorphic to $G$. This paper discusses integrals of groups, and in particular questions about which groups have integrals and how big or small those integrals can be. Our main results are: (1) If a finite group has an integral, then it has a finite integral. (2) A precise characterization of the set of natural numbers $n$ for which every group of order $n$ is integrable: these are the cubefree numbers $n$ which do not have prime divisors $p$ and $q$ with $q\mid p-1$. (3) An abelian group of order $n$ has an integral of order at most $n^{1+o(1)}$, but may fail to have an integral of order bounded by $cn$ for constant $c$. (4) A finite group can be integrated $n$ times (in the class of finite groups) if and only if it is the central product of an abelian group and a perfect group. There are many other results on such topics as centreless groups, groups with composition length $2$, and infinite groups. We also include a number of open problems., Comment: 31 pages, no figures; new co-author and new title; the previous posting has been split in half, with the second part to be expanded and resubmitted separately

Let \(G\) be a finite solvable group, and let \(\Delta(G)\) denote the \emph{prime graph} built on the set of degrees of the irreducible complex characters of \(G\). A fundamental result by P.P. P\'alfy asserts that the complement $\bar{\Delta}(G)$ of the graph \(\Delta(G)\) does not contain any cycle of length \(3\). In this paper we generalize P\'alfy's result, showing that $\bar{\Delta}(G)$ does not contain any cycle of odd length, whence it is a bipartite graph. As an immediate consequence, the set of vertices of \(\Delta(G)\) can be covered by two subsets, each inducing a complete subgraph. The latter property yields in turn that if \(n\) is the clique number of \(\Delta(G)\), then \(\Delta(G)\) has at most \(2n\) vertices. This confirms a conjecture by Z. Akhlaghi and H.P. Tong-Viet, and provides some evidence for the famous \emph{\(\rho\)-\(\sigma\) conjecture} by B. Huppert.

A group G is a cn-group if for each subgroup H of G there exists a normal subgroup N of G such that the index of both H and N in HN is finite. The class of cn-groups contains properly the classes of core- finite groups and that of groups in which each subgroup has finite index in a normal subgroup. In the present paper it is shown that a cn-group whose periodic images are locally finite is finite-by-abelian-by-finite. Such groups are then described into some details by considering automorphisms of abelian groups. Finally, it is shown that if G is a locally graded group with the property that the above index is bounded independently of H, then G is finite-by-abelian-by-finite.

Let \(G\) be a finite group, and let \(\Delta(G)\) denote the \emph{prime graph} built on the set of degrees of the irreducible complex characters of \(G\). It is well known that, whenever \(\Delta(G)\) is connected, the diameter of \(\Delta(G)\) is at most \(3\). In the present paper, we provide a description of the finite solvable groups for which the diameter of this graph attains the upper bound. This also enables us to confirm a couple of conjectures proposed by M.L. Lewis.

We show that if a group $G$ has a finite normal subgroup $L$ such that $G/L$ is hypercentral, then the index of the hypercenter of $G$ is bounded by a function of the order of $L$. This completes recent results generalizing classical theorems by R. Baer and P. Hall. Then we apply our results to groups of automorphisms of a group $G$ acting in a restricted way on an ascending normal series of $G$.

Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a single H atom is highly exothermic and barrierless, and binding energies remain substantial for further hydrogenation, with a preference towards structures with the least number of geminal pairs. Thermodynamic analysis shows that defective graphene is extremely sensitive to hydrogenation, with the triply hydrogenated anti- structure prevailing at room temperature and for a wide range of H$_{2}$ partial pressures, from $\sim1$ bar down to $<10^{-20}$ bar. This structure has one unpaired electron and provides a spin-half local magnetic moment contribution to graphene paramagnetism. Comparison of our results with recent TEM, STM and $\mu$-SR experiments suggest that carbon atom vacancies may actually be hydrogenated to various degrees under varying conditions.

In this paper we are concerned with finite soluble groups $G$ admitting a factorisation $G=AB$, with $A$ and $B$ proper subgroups having coprime order. We are interested in bounding the Fitting height of $G$ in terms of some group-invariants of $A$ and $B$: including the Fitting heights and the derived lengths., Comment: 10 pages

We investigate the details of the electronic structure in the neighborhoods of a carbon atom vacancy in graphene by employing magnetization-constrained density-functional theory on periodic slabs, and spin-exact, multi-reference, second-order perturbation theory on a finite cluster. The picture that emerges is that of two local magnetic moments (one \pi-like and one \sigma-like) decoupled from the \pi- band and coupled to each other. We find that the ground state is a triplet with a planar equilibrium geometry where an apical C atom opposes a pentagonal ring. This state lies ~0.2 eV lower in energy than the open-shell singlet with one spin flipped, which is a bistable system with two equivalent equilibrium lattice configurations (for the apical C atom above or below the lattice plane) and a barrier ~0.1 eV high separating them. Accordingly, a bare carbon-atom vacancy is predicted to be a spin-one paramagnetic species, but spin-half paramagnetism can be accommodated if binding to foreign species, ripples, coupling to a substrate, or doping are taken into account.

We report the local atomic and electronic structure of a nitrogen-doped graphite surface by scanning tunnelling microscopy, scanning tunnelling spectroscopy, X-ray photoelectron spectroscopy, and first-principles calculations. The nitrogen-doped graphite was prepared by nitrogen ion bombardment followed by thermal annealing. Two types of nitrogen species were identified at the atomic level: pyridinic-N (N bonded to two C nearest neighbours) and graphitic-N (N bonded to three C nearest neighbours). Distinct electronic states of localized {\pi} states were found to appear in the occupied and unoccupied regions near the Fermi level at the carbon atoms around pyridinic-N and graphitic-N species, respectively. The origin of these states is discussed based on the experimental results and theoretical simulations., Comment: 6 Pages, with larger figures

Following Plotkin we say that the automorphism $x$ of the group $G$ is a nil-automorphism if, for every $g\in G$, there exists $n=n(g)$ such that $[g,_n x]=1$. If the integer $n$ can be chosen independently of $g$, then $x$ is said to be unipotent. Nil and unipotent automorphisms can be regarded as a natural extension of the concept of Engel element, since a nil-automorphism $x$ is just a left-Engel element in $G < x >$. In this paper we consider nil-automorphisms of groups with residual properties namely locally-graded groups, residually-finite groups and profinite groups. The first result we prove says that a finite group of nil-automorphisms of a locally graded group, must be nilpotent. Next we turn our attention to groups of unipotent automorphisms of residually-finite and profinite groups. We show that such groups are locally-nilpotent and, as a by-product, we obtain an alternative proof of a well known theorem of Wilson about n-Engel residually-finite groups., Comment: A mistake of th eprevious version has been corrected

Sodium cobaltate with high Na content is a promising thermoelectric material. It has recently been reported that oxygen vacancies can alter the material properties, reducing its figure of merit. However, experimental data concerning the oxygen stoichiometry are contradictory. We therefore studied the formation of oxygen vacancies in Na_xCoO_2 with first principles calculations, focusing on x = 0.75. We show that a very low oxygen vacancy concentration is expected at the temperatures and partial pressures relevant for applications., Comment: 4 pages

We investigated binding of hydrogen atoms to small Polycyclic Aromatic Hydrocarbons (PAHs) - i.e. graphene dots with hydrogen-terminated edges - using density functional theory and correlated wavefunction techniques. We considered a number of PAHs with 3 to 7 hexagonal rings and computed binding energies for most of the symmetry unique sites, along with the minimum energy paths for significant cases. The chosen PAHs are small enough to not present radical character at their edges, yet show a clear preference for adsorption at the edge sites which can be attributed to electronic effects. We show how the results, as obtained at different level of theory, can be rationalized in detail with the help of few simple concepts derivable from a tight-binding model of the $\pi$ electrons.

We study the Hirsch-Plotkin radical of stability groups of (general) subspace series of infinite dimensional vector spaces. We show that in countable dimension and some other cases, the HP-radical of the stability group coincides with the set of all space automorphisms that fix a finite sub-series; this implies that the HP radical is a Fitting group. Conversely, we prove that every countable Fitting group, which is either torsion-free or a p-group may be represented as a subgroup of the HP radical of a series stabilizer., Comment: 28 pages

Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable in molecular sensor devices, can also be employed to tune graphene electronic properties. Here we briefly review the basic features of atomic-scale defects that can be useful for material design. After a brief introduction on isolated $p_z$ defects, we analyse the electronic structure of multiple defective graphene substrates, and show how to predict the presence of microscopically ordered magnetic structures. Subsequently, we analyse the more complicated situation where the electronic structure, as modified by the presence of some defects, affects chemical reactivity of the substrate towards adsorption (chemisorption) of atomic/molecular species, leading to preferential sticking on specific lattice positions. Then, we consider the reverse problem, that is how to use defects to engineer graphene electronic properties. In this context, we show that arranging defects to form honeycomb-shaped superlattices (what we may call "supergraphenes") a sizeable gap opens in the band structure and new Dirac cones are created right close to the gapped region. Similarly, we show that substitutional dopants such as group IIIA/VA elements may have gapped quasi-conical structures corresponding to massive Dirac carriers. All these possible structures might find important technological applications in the development of graphene-based logic transistors., Comment: 16 pages, 14 figures, "Physics and Applications of Graphene - Theory" - Chapter 3, http://www.intechweb.org/books/show/title/physics-and-applications-of-graphene-theory

We investigate graphene superlattices of nitrogen and boron substitutional defects and by using symmetry arguments and electronic structure calculations we show how such superlattices can be used to modify graphene band structure. Specifically, depending on the superlattice symmetry, the structures considered here can either preserve the Dirac cones (D_{6h} superlattices) or open a band gap (D_{3h}). Relevant band parameters (carriers effective masses, group velocities and gaps, when present) are found to depend on the superlattice constant n as 1/n^{p} where p is in the range 1-2, depending on the case considered. Overall, the results presented here show how one can tune the graphene band structure to a great extent by modifying few superlattice parameters., Comment: accepted, J. Phys. Chem. C

Adsorption of gaseous species, and in particular of hydrogen atoms, on graphene is an important process for the chemistry of this material. At the equilibrium geometry, the H atom is covalently bonded to a carbon that puckers out from the surface plane. Nevertheless the \emph{flat} graphene geometry becomes important when considering the full sticking dynamics. Here we show how GGA-DFT predicts a wrong spin state for this geometry, namely $S_z$=0 for a single H atom on graphene. We show how this is caused by the self-interaction error since the system shows fractional electron occupations in the two bands closest to the Fermi energy. It is demonstrated how the use of hybrid functionals or the GGA+$U$ method an be used to retrieve the correct spin solution although the latter gives an incorrect potential energy curve.

We study nxn honeycomb superlattices of defects in graphene. The considered defects are missing p_z orbitals and can be realized by either introducing C atom vacancies or chemically binding simple atomic species at the given sites. Using symmetry arguments we show how it is possible to open a gap when n=3m+1,3m+2 (m integer), and estimate its value to have an approximate square-root dependence on the defect concentration x=1/n^2. Tight-binding calculations confirm these findings and show that the induced-gaps can be quite large, e.g. ~100 meV for x~10^{-3}. Gradient-corrected density functional theory calculations on a number of superlattices made by H atoms adsorbed on graphene are in good agreement with tight-binding results, thereby suggesting that the proposed structures may be used in practice to open a gap in graphene., Comment: 5 pages, 4 figures

Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory. A reasonably large 5x5 surface unit cell has been employed to study single and multiple adsorption of H atoms. Binding and barrier energies for sequential sticking have been computed for a number of configurations involving adsorption on top of carbon atoms. We find that binding energies per atom range from ~0.8 eV to ~1.9 eV, with barriers to sticking in the range 0.0-0.2 eV. In addition, depending on the number and location of adsorbed hydrogen atoms, we find that magnetic structures may form in which spin density localizes on a $\sqrt{3}{x}\sqrt{3}{R}30^{\circ}$ sublattice, and that binding (barrier) energies for sequential adsorption increase (decrease) linearly with the site-integrated magnetization. These results can be rationalized with the help of the valence-bond resonance theory of planar $\pi$ conjugated systems, and suggest that preferential sticking due to barrierless adsorption is limited to formation of hydrogen pairs., Comment: 12 pages, 8 figures and 4 tables