相关论文: Machine-learning rationalization and prediction of…

A central idea of knowledge distillation is to expose relational structure embedded in the teacher's weights for the student to learn, which is often facilitated using a temperature parameter. Despite its widespread use, there remains…

Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research using hard-magnetic phases as an illustrative case. We build…

Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition. Conventional phase diagram generation involves experimentation to provide an initial…

Searching for superconducting hydrides has so far largely focused on finding materials exhibiting the highest possible critical temperatures ($T_c$). This has led to a bias towards materials stabilised at very high pressures, which…

Personal thermal comfort models aim to predict an individual's thermal comfort response, instead of the average response of a large group. Recently, machine learning algorithms have proven to be having enormous potential as a candidate for…

Computational screening in heterogeneous catalysis relies increasingly on machine learning models for predicting key input parameters due to the high cost of computing these directly using first-principles methods. This becomes especially…

We cast the relation between the chemical composition of a solid-state material and its superconducting critical temperature (Tc) as a statistical learning problem with reduced complexity. Training of query-aware similarity-based ridge…

Recently, there have been many works on the deep learning of statistical ensembles to determine the critical temperature of a possible phase transition. We analyze the detailed structure of an optimized deep learning machine and prove the…

We used the superconductors in the SuperCon database to construct element vectors and then perform unsupervised learning of their critical temperatures (T$_c$). Only the chemical composition of superconductors was used in this procedure. No…

Recently, there has been a growing interest in applying machine learning methods to problems in engineering mechanics. In particular, there has been significant interest in applying deep learning techniques to predicting the mechanical…

While machine learning (ML) in experimental research has demonstrated impressive predictive capabilities, inductive reasoning and knowledge extraction remain elusive tasks, in part because of the difficulty extracting fungible knowledge…

We introduce a machine-learning approach to predict the complex non-Markovian dynamics of supercooled liquids from static averaged quantities. Compared to techniques based on particle propensity, our method is built upon a theoretical…

High-throughput computational and experimental design of materials aided by machine learning have become an increasingly important field in material science. This area of research has emerged in leaps and bounds in the thermal sciences, in…

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.…

Machine Learning (ML) has the potential to accelerate discovery of new materials and shed light on useful properties of existing materials. A key difficulty when applying ML in Materials Science is that experimental datasets of material…

Identifying optimal synthesis conditions for metal-organic frameworks (MOFs) is a major challenge that can serve as a bottleneck for new materials discovery and development. Trial-and-error approach that relies on a chemist's intuition and…

Large Language Models can develop reasoning capabilities through online fine-tuning with rule-based rewards. However, recent studies reveal a critical constraint: reinforcement learning succeeds only when the base model already assigns…

Thermoelectric materials can achieve direct energy conversion between electricity and heat, thus can be applied to waste heat harvesting and solid-state cooling. The discovery of new thermoelectric materials is mainly based on experiments…

Most machine learning models for materials science rely on descriptors based on materials compositions and structures, even though the chemical bond has been proven to be a valuable concept for predicting materials properties. Over the…

The application of superconducting materials is becoming more and more widespread. Traditionally, the discovery of new superconducting materials relies on the experience of experts and a large number of "trial and error" experiments, which…