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Materials discovery requires navigating vast chemical and structural spaces while satisfying multiple, often conflicting, objectives. We present LLM-guided Evolution for MAterials discovery (LLEMA), a unified framework that couples the…

Machine learning (ML) has emerged as a powerful tool for accelerating the computational design and production of materials. In materials science, ML has primarily supported large-scale discovery of novel compounds using first-principles…

In this big data era, the use of large dataset in conjunction with machine learning (ML) has been increasingly popular in both industry and academia. In recent times, the field of materials science is also undergoing a big data revolution,…

Despite substantial progress in machine learning for scientific discovery in recent years, truly de novo design of small molecules which exhibit a property of interest remains a significant challenge. We introduce LambdaZero, a generative…

The key to success in machine learning (ML) is the use of effective data representations. Traditionally, data representations were hand-crafted. Recently it has been demonstrated that, given sufficient data, deep neural networks can learn…

We propose an approach to materials prediction that uses a machine-learning interatomic potential to approximate quantum-mechanical energies and an active learning algorithm for the automatic selection of an optimal training dataset. Our…

Active learning (AL) can drastically accelerate materials discovery; its power has been shown in various classes of materials and target properties. Prior efforts have used machine learning models for the optimal selection of physical…

There is a growing consensus that solutions to complex science and engineering problems require novel methodologies that are able to integrate traditional physics-based modeling approaches with state-of-the-art machine learning (ML)…

Active learning (AL) accelerates scientific discovery by prioritizing the most informative experiments, but traditional machine learning (ML) models used in AL suffer from cold-start limitations and domain-specific feature engineering,…

Reinforcement learning (RL) is one of the three basic paradigms of machine learning. It has demonstrated impressive performance in many complex tasks like Go and StarCraft, which is increasingly involved in smart manufacturing and…

Machine learning (ML) is a subfield of artificial intelligence. The term applies broadly to a collection of computational algorithms and techniques that train systems from raw data rather than a priori models. ML techniques are now…

A reflex is a simple closed loop control approach which tries to minimise an error but fails to do so because it will always react too late. An adaptive algorithm can use this error to learn a forward model with the help of predictive cues.…

In this paper, we discuss the way advanced machine learning techniques allow physicists to perform in-depth studies of the realistic operating modes of the detectors during the stage of their design. Proposed approach can be applied to both…

We present an application of machine-learning (ML) techniques to source selection in the optical transient survey data with Hyper Suprime-Cam (HSC) on the Subaru telescope. Our goal is to select real transient events accurately and in a…

The next generation of particle physics experiments will face a new era of challenges in data acquisition, due to unprecedented data rates and volumes along with extreme environments and operational constraints. Harnessing this data for…

The field of high energy physics (HEP) has seen a marked increase in the use of machine learning (ML) techniques in recent years. The proliferation of applications has revolutionised many aspects of the data processing pipeline at collider…

Although model-based reinforcement learning (RL) approaches are considered more sample efficient, existing algorithms are usually relying on sophisticated planning algorithm to couple tightly with the model-learning procedure. Hence the…

Discovering new materials can have significant scientific and technological implications but remains a challenging problem today due to the enormity of the chemical space. Recent advances in machine learning have enabled data-driven methods…

This paper introduces a highly efficient greedy decoding algorithm for Transducer-based speech recognition models. We redesign the standard nested-loop design for RNN-T decoding, swapping loops over frames and labels: the outer loop…

Recent advances in deep learning inspired neural network-based approaches to computational materials discovery (CMD). A plethora of problems in this field involve finding materials that optimize a target property. Nevertheless, the…