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The advent of deep learning has brought a significant improvement in the quality of generated media. However, with the increased level of photorealism, synthetic media are becoming hardly distinguishable from real ones, raising serious…
The development by machine learning of models predicting materials' properties usually requires the use of a large number of consistent data for training. However, quality experimental datasets are not always available or self-consistent.…
The major challenge in determining a hyperelastic model for a given material is the choice of invariants and the selection how the strain energy function depends functionally on these invariants. Here we introduce a new data-driven…
Topological materials present unconventional electronic properties that make them attractive for both basic science and next-generation technological applications. The majority of currently known topological materials have been discovered…
High-throughput data generation methods and machine learning (ML) algorithms have given rise to a new era of computational materials science by learning relationships among composition, structure, and properties and by exploiting such…
Materials synthesis optimization is constrained by serial feedback processes that rely on manual tools and intuition across multiple siloed modes of characterization. We automate and generalize feature extraction of reflection high-energy…
Two-dimensional (2D) materials have shown broad application prospects in fields such as energy, environment, and aerospace owing to their unique electrical, mechanical, thermal and other properties. With the development of artificial…
Predicting missing links in real networks is an important problem in network science to which considerable efforts have been devoted, giving as a result a vast plethora of link prediction methods in the literature. In this work, we take a…
Biological networks have evolved to be highly functional within uncertain environments while remaining extremely adaptable. One of the main contributors to the robustness and evolvability of biological networks is believed to be their…
Data science and informatics tools have been proliferating recently within the computational materials science and catalysis fields. This proliferation has spurned the creation of various frameworks for automated materials screening,…
The true power of computational research typically can lay in either what it accomplishes or what it enables others to accomplish. In this work, both avenues are simultaneously embraced across several distinct efforts existing at three…
Materials informatics is increasingly used to support modelling, analysis and design across the length scales of materials science, from atomistic simulations to microstructural characterisation and continuum descriptions. Despite rapid…
Causal machine learning has the potential to revolutionize decision-making by combining the predictive power of machine learning algorithms with the theory of causal inference. However, these methods remain underutilized by the broader…
We investigate the efficient learning of magnetic phases using artificial neural networks trained on synthetic data, combining computational simplicity with physics-informed strategies. Focusing on the diluted Ising model, which lacks an…
In sharp contrast to molecular synthesis, materials synthesis is generally presumed to lack selectivity. The few known methods of designing selectivity in solid-state reactions have limited scope, such as topotactic reactions or strain…
Reachability analysis, in general, is a fundamental method that supports formally-correct synthesis, robust model predictive control, set-based observers, fault detection, invariant computation, and conformance checking, to name but a few.…
The discovery of high-performance thermoelectric (TE) materials for advancing green energy harvesting from waste heat is an urgent need in the context of looming energy crisis and climate change. The rapid advancement of machine learning…
Nature provides examples of self-assemble lightweight disordered network structures with remarkable mechanical properties which are desirable for many applications purposes but challenging to reproduce artificially. Previous experimental…
A key problem in computational material science deals with understanding the effect of material distribution (i.e., microstructure) on material performance. The challenge is to synthesize microstructures, given a finite number of…
From biological organs to soft robotics, highly deformable materials are essential components of natural and engineered systems. These highly deformable materials can have heterogeneous material properties, and can experience heterogeneous…