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For over half a century, computer-aided structural elucidation systems (CASE) for organic compounds have relied on complex expert systems with explicitly programmed algorithms. These systems are often computationally inefficient for complex…

Chemical Physics · Physics 2024-10-28 Xiaofeng Tan

The study of biological materials and bio-inspired materials science is well established; however, surprisingly little knowledge has been systematically translated to engineering solutions. To accelerate discovery and guide insights, an…

Materials Science · Physics 2023-12-12 Rachel K. Luu , Markus J. Buehler

Recently, the remarkable capabilities of large language models (LLMs) have been illustrated across a variety of research domains such as natural language processing, computer vision, and molecular modeling. We extend this paradigm by…

Machine Learning · Computer Science 2023-09-04 Hongshuo Huang , Rishikesh Magar , Changwen Xu , Amir Barati Farimani

This work aims to employ natural language generation (NLG) to rapidly generate items for English language learning applications: this requires both language models capable of generating fluent, high-quality English, and to control the…

Computation and Language · Computer Science 2022-11-30 Kevin Stowe , Debanjan Ghosh , Mengxuan Zhao

Materials discovery is fundamental to advance next-generation technologies as well as for sustainable and circular economy. Beyond computational screening, generative models are efficient at finding materials with desired properties, via…

Automatic music generation with artificial intelligence typically requires a large amount of data which is hard to obtain for many less common genres and musical instruments. To tackle this issue, we present ongoing work and preliminary…

Sound · Computer Science 2023-01-04 Li Zhang , Chris Callison-Burch

This work explores the challenging problem of molecule design by framing it as a conditional generative modeling task, where target biological properties or desired chemical constraints serve as conditioning variables. We propose the Latent…

In recent years, Natural Language Processing (NLP) models have achieved phenomenal success in linguistic and semantic tasks like text classification, machine translation, cognitive dialogue systems, information retrieval via Natural…

Computation and Language · Computer Science 2021-05-18 Sushant Singh , Ausif Mahmood

Materials discovery and design aim to find compositions and structures with desirable properties over highly complex and diverse physical spaces. Traditional solutions, such as high-throughput simulations or machine learning, often rely on…

Computation and Language · Computer Science 2025-05-22 Tong Xie , Yuwei Wan , Yixuan Liu , Yuchen Zeng , Shaozhou Wang , Wenjie Zhang , Clara Grazian , Chunyu Kit , Wanli Ouyang , Dongzhan Zhou , Bram Hoex

Large language models (LLMs) have demonstrated rapid progress across a wide array of domains. Owing to the very large number of parameters and training data in LLMs, these models inherently encompass an expansive and comprehensive materials…

Materials Science · Physics 2024-11-20 Siyu Liu , Tongqi Wen , A. S. L. Subrahmanyam Pattamatta , David J. Srolovitz

Language models, especially transformer-based ones, have achieved colossal success in NLP. To be precise, studies like BERT for NLU and works like GPT-3 for NLG are very important. If we consider DNA sequences as a text written with an…

Genomics · Quantitative Biology 2026-01-21 Musa Nuri Ihtiyar , Arzucan Ozgur

Large language models(LLMS)have shown excellent text generation capabilities, capable of generating fluent human-like responses for many downstream tasks. However, applying large language models to real-world critical tasks remains…

Computation and Language · Computer Science 2023-07-21 Le Xiao , Xin Shan

Instruction-tuning language models has become a crucial step in aligning them for general use. Typically, this process involves extensive training on large datasets, incurring high training costs. In this paper, we introduce a novel…

Computation and Language · Computer Science 2024-02-19 Dheeraj Mekala , Alex Nguyen , Jingbo Shang

Transformer-based large language models have remarkable potential to accelerate design optimization for applications such as drug development and materials discovery. Self-supervised pretraining of transformer models requires large-scale…

Machine Learning · Computer Science 2023-10-27 Pei Zhang , Logan Kearney , Debsindhu Bhowmik , Zachary Fox , Amit K. Naskar , John Gounley

Natural Language Processing enables computers to understand human language by analysing and classifying text efficiently with deep-level grammatical and semantic features. Existing models capture features by learning from large corpora with…

Computation and Language · Computer Science 2026-02-25 Azrin Sultana , Firoz Ahmed

The fields of generative AI and transfer learning have experienced remarkable advancements in recent years especially in the domain of Natural Language Processing (NLP). Transformers have been at the heart of these advancements where the…

Computation and Language · Computer Science 2024-02-28 Majd Saleh , Stéphane Paquelet

Materials discovery is decisive for tackling urgent challenges related to energy, the environment, health care and many others. In chemistry, conventional methodologies for innovation usually rely on expensive and incremental strategies to…

Machine Learning · Computer Science 2020-06-09 Daniel Schwalbe-Koda , Rafael Gómez-Bombarelli

In recent years, natural language processing (NLP) models have demonstrated remarkable capabilities in various domains beyond traditional text generation. In this work, we introduce PeptideGPT, a protein language model tailored to generate…

Machine Learning · Computer Science 2024-10-28 Aayush Shah , Chakradhar Guntuboina , Amir Barati Farimani

Artificial writing is permeating our lives due to recent advances in large-scale, transformer-based language models (LMs) such as BERT, its variants, GPT-2/3, and others. Using them as pre-trained models and fine-tuning them for specific…

Computation and Language · Computer Science 2022-02-15 Patrick Schramowski , Cigdem Turan , Nico Andersen , Constantin A. Rothkopf , Kristian Kersting

Large, pre-trained transformer-based language models such as BERT have drastically changed the Natural Language Processing (NLP) field. We present a survey of recent work that uses these large language models to solve NLP tasks via…

Computation and Language · Computer Science 2021-11-03 Bonan Min , Hayley Ross , Elior Sulem , Amir Pouran Ben Veyseh , Thien Huu Nguyen , Oscar Sainz , Eneko Agirre , Ilana Heinz , Dan Roth