相关论文: Retrieval-Retro: Retrieval-based Inorganic Retrosy…

High throughput experimentation tools, machine learning (ML) methods, and open material databases are radically changing the way new materials are discovered. From the experimentally driven approach in the past, we are moving quickly…

Data-driven modeling can suffer from a constant demand for data, leading to reduced accuracy and impractical for engineering applications due to the high cost and scarcity of information. To address this challenge, we propose a progressive…

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…

A fundamental problem in computational chemistry is to find a set of reactants to synthesize a target molecule, a.k.a. retrosynthesis prediction. Existing state-of-the-art methods rely on matching the target molecule with a large set of…

Retrosynthesis is a major task for drug discovery. It is formulated as a graph-generating problem by many existing approaches. Specifically, these methods firstly identify the reaction center, and break target molecule accordingly to…

The results from most machine learning experiments are used for a specific purpose and then discarded. This results in a significant loss of information and requires rerunning experiments to compare learning algorithms. This also requires…

Discovering new physical products and processes often demands enormous experimentation and expensive simulation. To design a new product with certain target characteristics, an extensive search is performed in the design space by trying out…

We present a machine learning method for the reconstruction of the undistorted images of background sources in strongly lensed systems. This method treats the source as a pixelated image and utilizes the Recurrent Inference Machine (RIM) to…

Phase-retrieval techniques aim to recover the original signal from just the modulus of its Fourier transform, which is usually much easier to measure than its phase, but the standard iterative techniques tend to fail if only part of the…

This paper proposes a non-data-driven deep neural network for spectral image recovery problems such as denoising, single hyperspectral image super-resolution, and compressive spectral imaging reconstruction. Unlike previous methods, the…

Reproducibility is a crucial aspect of scientific research that involves the ability to independently replicate experimental results by analysing the same data or repeating the same experiment. Over the years, many works have been proposed…

Retrieval-Augmented Generation (RAG) improves factual grounding in large language models but suffers from substantial latency due to synchronous retrieval. While recent work explores asynchronous retrieval, existing approaches rely on…

Controllable layout generation aims to create plausible visual arrangements of element bounding boxes within a graphic design according to certain optional constraints, such as the type or position of a specific component. While recent…

Materials design is an important component of modern science and technology, yet traditional approaches rely heavily on trial-and-error and can be inefficient. Computational techniques, enhanced by modern artificial intelligence (AI), have…

Retrieve-and-rerank is a prevalent framework in neural information retrieval, wherein a bi-encoder network initially retrieves a pre-defined number of candidates (e.g., K=100), which are then reranked by a more powerful cross-encoder model.…

The remastering of vintage film comprises of a diversity of sub-tasks including super-resolution, noise removal, and contrast enhancement which aim to restore the deteriorated film medium to its original state. Additionally, due to the…

What if Information Retrieval (IR) systems did not just retrieve relevant information that is stored in their indices, but could also "understand" it and synthesise it into a single document? We present a preliminary study that makes a…

Reversible logic circuits have been historically motivated by theoretical research in low-power electronics as well as practical improvement of bit-manipulation transforms in cryptography and computer graphics. Recently, reversible circuits…

Active learning has been increasingly applied to screening functional materials from existing materials databases with desired properties. However, the number of known materials deposited in the popular materials databases such as ICSD and…

Predictive materials synthesis is the primary bottleneck in realizing new functional and quantum materials. Strategies for synthesis of promising materials are currently identified by time-consuming trial and error approaches and there are…