arXiv subjects

Samuel Bernard

Publications and source records attributed to Samuel Bernard.

10 recordsLinked to original sources

arXiv2026

Ordered-to-disordered transfer learning with graph neural networks for formation-energy and HOMO-LUMO gap prediction in high-entropy perovskite oxides

High-entropy perovskite oxides (HEPOs) represent a chemically complex class of materials with promising functional properties, yet their vast compositional space and, chemical/structural disorder pose significant challenge for accurate property prediction. Graph neural networks (GNNs) enable rapid exploration of materials space but are often limited by the availability of representative training data. Here, we investigate ordered-to-disordered transfer learning using GNNs for formation-energy and HOMO-LUMO gap prediction in HEPOs by transferring knowledge learned from chemically ordered perovskites. Four representative GNN models, including CGCNN, GATGNN, ALIGNN and M3GNet are evaluated to understand the role of structural representations, spanning pairwise two-body and angular three-body interactions in transfer performance. We find strong property-dependent transfer behavior: formation-energy prediction transfers effectively to disordered HEPOs, whereas HOMO-LUMO gap prediction shows limited transferability due to its sensitivity to local chemical environments. Incorporating a small HEPO-specific training dataset substantially improves HOMO-LUMO gap prediction. Representation-level analysis using UMAP further highlights the importance of encoding three-body geometric information such as in ALIGNN for capturing complex structure-property relationships and improving transferability.

cond-mat.mtrl-sci↗

arXiv2026

Mapping the influence of symmetry breaking in structure-property relationships of ABO$_3$ perovskites

Perovskite oxides have emerged as an important class of material with promising energy applications owing to their compositional and structural flexibility, which enables stabilization of both low- and high-symmetry phases and gives rise to diverse physical properties. Under ambient conditions, most perovskites adopt low-symmetry structures characterized by octahedral tilting and B-site displacements. Despite their importance, computational studies have largely focused on the ideal cubic phase as modeling these distortions remains challenging. The difficulty stems from the absence of a quantitative framework capable of capturing composition-dependent distortions that can occur through multiple non-equivalent atomic displacement modes, often requiring computationally expensive large supercells to explore the structural landscape. Consequently, the influence of distortions on the stability and properties of low-symmetry perovskites remains insufficiently understood. In this work, we develop an efficient computational framework for the rapid construction and exploration of composition-dependent structural models across both low- and high-symmetry phases. Using $\textit{symmetry constrained templates}$ and $\textit{unconstrained supercell templates}$, we systematically investigate 15 representative compositions to uncover relationships between composition, supercell size and shape, and distortion patterns. Based on these insights, we propose a robust and computationally inexpensive protocol for rapid structural exploration and assess the influence of different distortion modes on key physical properties.

cond-mat.mtrl-sci↗

arXiv2026

Mixed-Precision in adaptive Runge-Kutta method for large ODE systems

Mixed-precision methods combine low and high precision arithmetics to exploit low precision computational speed and high precision accuracy. Large ODE systems that contain many heterogeneous interactions lead to a high computational cost that could be tackled with mixed-precision solvers. We tested mixedprecision versions of the Bogacki-Shampine 3(2) Runge-Kutta pair over three benchmark systems: coupled linear oscillators, the Kuramoto model and a circadian clock model. Our study is performed in a way that can be adapted to any finite-precision format, software architecture and numerical scheme. We found that mixed-precision solvers can preserve most of the high-precision solver accuracy under a wide range of solver tolerances. Moreover, mixed-precision solver accuracy improves with system size, reaching levels equivalent to high-precision solvers in small system size. We also observed that mixed-precision arithmetic does not impact the number of evaluation in a way that balances the benefit of fast operations in low precision. Taken together, these results show that mixed-precision methods can offer significant computational speed-up at little or no loss of accuracy in large coupled ODE systems.

math.NA↗

arXiv2026

Modeling phase separation in polymer-derived silicon carbonitride ceramics through extended machine learning molecular dynamics

Polymer-derived ceramics combine the thermal stability of ceramics with the versatile properties of carbon domains, but modeling their atomic-scale evolution during processing remains elusive due to the limitations of traditional computational methods. To address this issue, here we develop and apply a machine learning interatomic potential for silicon carbonitride-based (Si-C-N-H) systems, trained on a diversified database of over 9000 configurations -- including amorphous models, high-temperature states, surfaces, and crystal structure predictions -- to capture the full complexity of these materials. This potential enables large-scale molecular dynamics simulations of 8000-atom systems revealing the atomic-scale evolution of the polymer-derived ceramic during thermal treatment. A key result of this work is the occurrence of a phase separation where carbon domains progressively nucleate from the amorphous SiCN matrix during thermal processing, forming distinct graphene-like sheets while preserving the integrity of the ceramic network. The resulting models reproduce the experimental atomic pair distribution functions with exceptional fidelity, validating our approach and providing microscopic explanations for the material unique combination of ceramic and graphitic properties. In this process, defective 5- and/or 7-member carbon rings, mediate the transformation to stable 6-member aromatic structures. These findings offer new atomic-scale insights into the thermal stability and structural transformation pathways of polymer-derived ceramics, while our methodology opens avenues for studying complex amorphous systems with first-principles accuracy at experimentally relevant scales.

cond-mat.mtrl-sci↗

arXiv2023

A dynamic risk score for early prediction of cardiogenic shock using machine learning

Myocardial infarction and heart failure are major cardiovascular diseases that affect millions of people in the US. The morbidity and mortality are highest among patients who develop cardiogenic shock. Early recognition of cardiogenic shock is critical. Prompt implementation of treatment measures can prevent the deleterious spiral of ischemia, low blood pressure, and reduced cardiac output due to cardiogenic shock. However, early identification of cardiogenic shock has been challenging due to human providers' inability to process the enormous amount of data in the cardiac intensive care unit (ICU) and lack of an effective risk stratification tool. We developed a deep learning-based risk stratification tool, called CShock, for patients admitted into the cardiac ICU with acute decompensated heart failure and/or myocardial infarction to predict onset of cardiogenic shock. To develop and validate CShock, we annotated cardiac ICU datasets with physician adjudicated outcomes. CShock achieved an area under the receiver operator characteristic curve (AUROC) of 0.820, which substantially outperformed CardShock (AUROC 0.519), a well-established risk score for cardiogenic shock prognosis. CShock was externally validated in an independent patient cohort and achieved an AUROC of 0.800, demonstrating its generalizability in other cardiac ICUs.

cs.LG↗

arXiv2019

The Surprising Creativity of Digital Evolution: A Collection of Anecdotes from the Evolutionary Computation and Artificial Life Research Communities

Biological evolution provides a creative fount of complex and subtle adaptations, often surprising the scientists who discover them. However, because evolution is an algorithmic process that transcends the substrate in which it occurs, evolution's creativity is not limited to nature. Indeed, many researchers in the field of digital evolution have observed their evolving algorithms and organisms subverting their intentions, exposing unrecognized bugs in their code, producing unexpected adaptations, or exhibiting outcomes uncannily convergent with ones in nature. Such stories routinely reveal creativity by evolution in these digital worlds, but they rarely fit into the standard scientific narrative. Instead they are often treated as mere obstacles to be overcome, rather than results that warrant study in their own right. The stories themselves are traded among researchers through oral tradition, but that mode of information transmission is inefficient and prone to error and outright loss. Moreover, the fact that these stories tend to be shared only among practitioners means that many natural scientists do not realize how interesting and lifelike digital organisms are and how natural their evolution can be. To our knowledge, no collection of such anecdotes has been published before. This paper is the crowd-sourced product of researchers in the fields of artificial life and evolutionary computation who have provided first-hand accounts of such cases. It thus serves as a written, fact-checked collection of scientifically important and even entertaining stories. In doing so we also present here substantial evidence that the existence and importance of evolutionary surprises extends beyond the natural world, and may indeed be a universal property of all complex evolving systems.

cs.NE↗

arXiv2015

First passage times in homogeneous nucleation: dependence on the total number of particles

Motivated by nucleation and molecular aggregation in physical, chemical and biological settings, we present an extension to a thorough analysis of the stochastic self-assembly of a fixed number of identical particles in a finite volume. We study the statistic of times it requires for maximal clusters to be completed, starting from a pure-monomeric particle configuration. For finite volume, we extend previous analytical approaches to the case of arbitrary size-dependent aggregation and fragmentation kinetic rates. For larger volume, we develop a scaling framework to study the behavior of the first assembly time as a function of the total quantity of particles. We find that the mean time to first completion of a maximum-sized cluster may have surprisingly a very weak dependency on the total number of particles. We highlight how the higher statistic (variance, distribution) of the first passage time may still help to infer key parameters (such as the size of the maximum cluster) from data. And last but not least, we present a framework to quantify the formation of cluster of macroscopic size, whose formation is (asymptotically) very unlikely and occurs as a large deviation phenomenon from the mean-field limit. We argue that this framework is suitable to describe phase transition phenomena, as inherent infrequent stochastic processes, in contrast to classical nucleation theory.

q-bio.BM↗

arXiv2014

Optimal linear stability condition for scalar differential equations with distributed delay

Linear scalar differential equations with distributed delays appear in the study of the local stability of nonlinear differential equations with feedback, which are common in biology and physics. Negative feedback loops tend to promote oscillations around steady states, and their stability depends on the particular shape of the delay distribution. Since in applications the mean delay is often the only reliable information available about the distribution, it is desirable to find conditions for stability that are independent from the shape of the distribution. We show here that for a given mean delay, the linear equation with distributed delay is asymptotically stable if the associated differential equation with a discrete delay is asymptotically stable. We illustrate this criterion on a compartment model of hematopoietic cell dynamics to obtain sufficient conditions for stability.

math.DS↗

arXiv2009

Distributed delays stabilize negative feedback loops

Linear scalar differential equations with distributed delays appear in the study of the local stability of nonlinear differential equations with feedback, which are common in biology and physics. Negative feedback loops tend to promote oscillation around steady states, and their stability depends on the particular shape of the delay distribution. Since in applications the mean delay is often the only reliable information available about the distribution, it is desirable to find conditions for stability that are independent from the shape of the distribution. We show here that the linear equation with distributed delays is asymptotically stable if the associated differential equation with a discrete delay of the same mean is asymptotically stable. Therefore, distributed delays stabilize negative feedback loops.

math.DS↗

arXiv2008

Bounds for self-stabilization in unidirectional networks

A distributed algorithm is self-stabilizing if after faults and attacks hit the system and place it in some arbitrary global state, the systems recovers from this catastrophic situation without external intervention in finite time. Unidirectional networks preclude many common techniques in self-stabilization from being used, such as preserving local predicates. In this paper, we investigate the intrinsic complexity of achieving self-stabilization in unidirectional networks, and focus on the classical vertex coloring problem. When deterministic solutions are considered, we prove a lower bound of $n$ states per process (where $n$ is the network size) and a recovery time of at least $n(n-1)/2$ actions in total. We present a deterministic algorithm with matching upper bounds that performs in arbitrary graphs. When probabilistic solutions are considered, we observe that at least $Δ+ 1$ states per process and a recovery time of $Ω(n)$ actions in total are required (where $Δ$ denotes the maximal degree of the underlying simple undirected graph). We present a probabilistically self-stabilizing algorithm that uses $\mathtt{k}$ states per process, where $\mathtt{k}$ is a parameter of the algorithm. When $\mathtt{k}=Δ+1$, the algorithm recovers in expected $O(Δn)$ actions. When $\mathtt{k}$ may grow arbitrarily, the algorithm recovers in expected O(n) actions in total. Thus, our algorithm can be made optimal with respect to space or time complexity.

cs.DS↗