相关论文: Element selection for functional materials discove…

Systematic identification of protein function is a key problem in current biology. Most traditional methods fail to identify functionally equivalent proteins if they lack similar sequences, structural data or extensive manual annotations.…

Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…

Bioprinting is an enabling biofabrication technique to create heterogeneous tissue constructs according to patient-specific geometries and compositions. Optimization of bioinks as per requirements for specific tissue applications is a…

Atom probe tomography data is composed of a list of coordinates of the reconstructed atoms in the probed volume. The elemental identity of each atom is derived from time-of-flight mass spectrometry, with no local energetic or chemical…

Electro-active materials are classified as electrostrictive and piezoelectric materials. They deform under the action of an external electric field. Piezoelectric material, as a special class of active materials, can produce an internal…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

For a very long time, computational approaches to the design of new materials have relied on an iterative process of finding a candidate material and modeling its properties. AI has played a crucial role in this regard, helping to…

Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…

Understanding structure-property relationships in complex materials requires integrating complementary measurements across multiple length scales. Here we propose an interpretable "multimodal" machine learning framework that unifies…

Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…

This work presents a rigorous mathematical formulation for topology optimization of a macrostructure undergoing ductile failure. The prediction of ductile solid materials which exhibit dominant plastic deformation is an intriguingly…

Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…

Historically, materials discovery has been driven by a laborious trial-and-error process. The growth of materials databases and emerging informatics approaches finally offer the opportunity to transform this practice into data- and…

High-dimensional datasets depict a challenge for learning tasks in data mining and machine learning. Feature selection is an effective technique in dealing with dimensionality reduction. It is often an essential data processing step prior…

We introduce a machine-learning (ML) framework for high-throughput benchmarking of diverse representations of chemical systems against datasets of materials and molecules. The guiding principle underlying the benchmarking approach is to…

Modeling microstructure evolution in electrochemical systems is vital for understanding the mechanism of various electrochemical processes. In this work, we propose a general phase field framework that is fully variational and thus…

Designing novel materials that possess desired properties is a central need across many manufacturing industries. Driven by that industrial need, a variety of algorithms and tools have been developed that combine AI (machine learning and…

Machine learning has revolutionized materials discovery, but data scarcity remains a critical bottleneck for complex functional properties. As emerging systems, two-dimensional (2D) materials possess limited overall data volumes. Evaluating…

Multiscale modelling is a new paradigm that has emerged in recent times to study the well-known problem of the process-structure-property relationship in the area of materials science and engineering. For obtaining the desired performance…

Feature selection is an important but challenging task in causal inference for obtaining unbiased estimates of causal quantities. Properly selected features in causal inference not only significantly reduce the time required to implement a…