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We investigate the learning of quantitative structure activity relationships (QSARs) as a case-study of meta-learning. This application area is of the highest societal importance, as it is a key step in the development of new medicines. The…

Artificial Intelligence · Computer Science 2017-09-13 Ivan Olier , Noureddin Sadawi , G. Richard Bickerton , Joaquin Vanschoren , Crina Grosan , Larisa Soldatova , Ross D. King

In this work, we introduce a method to fine-tune a Transformer-based generative model for molecular de novo design. Leveraging the superior sequence learning capacity of Transformers over Recurrent Neural Networks (RNNs), our model can…

Machine Learning · Computer Science 2024-03-11 Pengcheng Xu , Tao Feng , Tianfan Fu , Siddhartha Laghuvarapu , Jimeng Sun

The capability of accurate prediction of protein functions and properties is essential in the biotechnology industry, e.g. drug development and artificial protein synthesis, etc. The main challenges of protein function prediction are the…

Quantitative Methods · Quantitative Biology 2021-12-02 Wei-Cheng Tseng , Po-Han Chi , Jia-Hua Wu , Min Sun

Accurately modeling and designing protein complex structures is a central problem in computational structural biology, with broad implications for understanding cellular function and developing therapeutics. This thesis investigates two…

Machine Learning · Computer Science 2026-05-13 Ziwei Xie

Often the development of novel functional peptides is not amenable to high throughput or purely computational screening methods. Peptides must be synthesized one at a time in a process that does not generate large amounts of data. One way…

Biomolecules · Quantitative Biology 2020-12-14 Rainier Barrett , Andrew D. White

Deep sequencing has become one of the most popular tools for transcriptome profiling in biomedical studies. While an abundance of computational methods exists for "normalizing" sequencing data to remove unwanted between-sample variations…

Genomics · Quantitative Biology 2022-01-14 Yannick Düren , Johannes Lederer , Li-Xuan Qin

Artificial synthesis of DNA molecules is an essential part of the study of biological mechanisms. The design of a synthetic DNA molecule usually involves many objectives. One of the important objectives is to eliminate short sequence…

Biomolecules · Quantitative Biology 2021-08-13 Zehavit Leibovich , Ilan Gronau

Reinforcement learning (RL) over text representations can be effective for finding high-value policies that can search over graphs. However, RL requires careful structuring of the search space and algorithm design to be effective in this…

Machine Learning · Computer Science 2023-10-05 Raj Ghugare , Santiago Miret , Adriana Hugessen , Mariano Phielipp , Glen Berseth

Increased complexity and heterogeneity of emerging 5G and beyond 5G (B5G) wireless networks will require a paradigm shift from traditional resource allocation mechanisms. Deep learning (DL) is a powerful tool where a multi-layer neural…

Networking and Internet Architecture · Computer Science 2018-08-03 K. I. Ahmed , H. Tabassum , E. Hossain

Machine learning is a modern approach to problem-solving and task automation. In particular, machine learning is concerned with the development and applications of algorithms that can recognize patterns in data and use them for predictive…

Robust machine learning for regulatory genomics is studied under biologically and technically induced distribution shifts. Deep convolutional and attention based models achieve strong in distribution performance on DNA regulatory sequence…

Genomics · Quantitative Biology 2026-02-20 Yiyao Yang

Over the long history of machine learning, which dates back several decades, recurrent neural networks (RNNs) have been used mainly for sequential data and time series and generally with 1D information. Even in some rare studies on 2D…

Computer Vision and Pattern Recognition · Computer Science 2021-03-05 Nguyen Huu Phong , Bernardete Ribeiro

In recent years, the research community has discovered that deep neural networks (DNNs) and convolutional neural networks (CNNs) can yield higher accuracy than all previous solutions to a broad array of machine learning problems. To our…

Computer Vision and Pattern Recognition · Computer Science 2016-12-21 Forrest Iandola

Continual learning with neural networks is an important learning framework in AI that aims to learn a sequence of tasks well. However, it is often confronted with three challenges: (1) overcome the catastrophic forgetting problem, (2) adapt…

Machine Learning · Computer Science 2020-06-11 Qiang Gao , Zhipeng Luo , Diego Klabjan

Machine learning algorithms are typically run on large scale, distributed compute infrastructure that routinely face a number of unavailabilities such as failures and temporary slowdowns. Adding redundant computations using coding-theoretic…

Machine Learning · Computer Science 2018-06-05 Jack Kosaian , K. V. Rashmi , Shivaram Venkataraman

Optimizing a neural network's performance is a tedious and time taking process, this iterative process does not have any defined solution which can work for all the problems. Optimization can be roughly categorized into - Architecture and…

Machine Learning · Computer Science 2019-12-16 Siddhartha Dhar Choudhury , Shashank Pandey , Kunal Mehrotra

Nucleic acid sequence design via codon optimization is a fundamental task with applications across synthetic biology, mRNA therapeutics, and vaccine design. Given a target protein, it is a major open challenge to navigate the…

Quantitative Methods · Quantitative Biology 2026-04-22 Mark Fornace , Christina Wuyan Wang , Michael Lindsey

Large Reasoning Models (LRMs) demonstrate remarkable capabilities on complex tasks, exhibiting emergent, human-like thinking patterns. Despite their advances, we identify a fundamental limitation: current LRMs lack a dedicated meta-level…

Artificial Intelligence · Computer Science 2025-08-26 Haonan Dong , Haoran Ye , Wenhao Zhu , Kehan Jiang , Guojie Song

Deep learning is a group of exciting new technologies for neural networks. Through a combination of advanced training techniques and neural network architectural components, it is now possible to create neural networks that can handle…

Machine Learning · Computer Science 2022-05-18 Jeff Heaton

Reinforcement Learning (RL), bolstered by the expressive capabilities of Deep Neural Networks (DNNs) for function approximation, has demonstrated considerable success in numerous applications. However, its practicality in addressing various…

Machine Learning · Computer Science 2024-04-26 Aditya Mohan , Amy Zhang , Marius Lindauer