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We seek to automate the design of molecules based on specific chemical properties. Our primary contributions are a simpler method for generating SMILES strings guaranteed to be chemically valid, using a combination of a new context-free…

Machine Learning · Computer Science 2018-11-29 Egor Kraev

Foundation models, now powering most of the exciting applications in deep learning, are almost universally based on the Transformer architecture and its core attention module. Many subquadratic-time architectures such as linear attention,…

Machine Learning · Computer Science 2024-06-03 Albert Gu , Tri Dao

A number of machine learning models have been proposed with the goal of achieving systematic generalization: the ability to reason about new situations by combining aspects of previous experiences. These models leverage compositional…

Machine Learning · Computer Science 2024-09-24 Devon Jarvis , Richard Klein , Benjamin Rosman , Andrew M. Saxe

Most complex machine learning and modelling techniques are prone to over-fitting and may subsequently generalise poorly to future data. Artificial neural networks are no different in this regard and, despite having a level of implicit…

Machine Learning · Statistics 2022-05-26 Vincent Szolnoky , Viktor Andersson , Balazs Kulcsar , Rebecka Jörnsten

We consider the space of elliptic hypergeometric functions of the sl_2 type associated with elliptic curves with one marked point. This space represents conformal blocks in the sl_2 WZW model of CFT. The modular group acts on this space. We…

Quantum Algebra · Mathematics 2007-05-23 G. Felder , L. Stevens , A. Varchenko

We consider active, semi-supervised learning in an offline transductive setting. We show that a previously proposed error bound for active learning on undirected weighted graphs can be generalized by replacing graph cut with an arbitrary…

Machine Learning · Computer Science 2012-02-20 Andrew Guillory , Jeff A. Bilmes

The deployment of Machine Learning (ML) models is a difficult and time-consuming job that comprises a series of sequential and correlated tasks that go from the data pre-processing, and the design and extraction of features, to the choice…

Neural and Evolutionary Computing · Computer Science 2020-04-02 Filipe Assunção , Nuno Lourenço , Bernardete Ribeiro , Penousal Machado

It is known that the Selberg zeta function for the modular group has an expression in terms of the class numbers and the fundamental units of the indefinite binary quadratic forms. In the present paper, we generalize such a expression to…

Number Theory · Mathematics 2015-02-10 Yasufumi Hashimoto

The models and weights of prior trained Convolutional Neural Networks (CNN) created to perform automated isotopic classification of time-sequenced gamma-ray spectra, were utilized to provide source domain knowledge as training on new…

Data Analysis, Statistics and Probability · Physics 2020-03-25 Eric T. Moore , Johanna L. Turk , William P. Ford , Nathan J. Hoteling , Lance S. McLean

We study and quantify the generalization patterns of multitask learning (MTL) models for sequence labeling tasks. MTL models are trained to optimize a set of related tasks jointly. Although multitask learning has achieved improved…

Machine Learning · Computer Science 2020-09-29 Gabriele Bettgenhäuser , Michael A. Hedderich , Dietrich Klakow

We present Skill Transformer, an approach for solving long-horizon robotic tasks by combining conditional sequence modeling and skill modularity. Conditioned on egocentric and proprioceptive observations of a robot, Skill Transformer is…

Machine Learning · Computer Science 2023-08-22 Xiaoyu Huang , Dhruv Batra , Akshara Rai , Andrew Szot

Automata over infinite alphabets have emerged as a convenient computational model for processing structures involving data, such as nonces in cryptographic protocols or data values in XML documents. We introduce active learning methods for…

Formal Languages and Automata Theory · Computer Science 2026-03-27 Florian Frank , Stefan Milius , Jurriaan Rot , Henning Urbat

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.…

Materials Science · Physics 2019-01-29 Kai Yang , Xinyi Xu , Benjamin Yang , Brian Cook , Herbert Ramos , Mathieu Bauchy

Transformers generalize to novel compositions of structures and entities after being trained on a complex dataset, but easily overfit on datasets of insufficient complexity. We observe that when the training set is sufficiently complex, the…

Computation and Language · Computer Science 2024-02-12 Yichen Jiang , Xiang Zhou , Mohit Bansal

Flexible neural sequence models outperform grammar- and automaton-based counterparts on a variety of tasks. However, neural models perform poorly in settings requiring compositional generalization beyond the training data -- particularly to…

Computation and Language · Computer Science 2021-06-09 Ekin Akyürek , Afra Feyza Akyürek , Jacob Andreas

Reinforcement learning (RL) has demonstrated its capability in solving various tasks but is notorious for its low sample efficiency. In this paper, we propose RLingua, a framework that can leverage the internal knowledge of large language…

Robotics · Computer Science 2024-03-20 Liangliang Chen , Yutian Lei , Shiyu Jin , Ying Zhang , Liangjun Zhang

Morphisms to finite semigroups can be used for recognizing omega-regular languages. The so-called strongly recognizing morphisms can be seen as a deterministic computation model which provides minimal objects (known as the syntactic…

Formal Languages and Automata Theory · Computer Science 2015-11-10 Lukas Fleischer , Manfred Kufleitner

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML…

Chemical Physics · Physics 2025-02-04 Ming Han , Ge Sun , Juan J. de Pablo

Cyber-physical system applications such as autonomous vehicles, wearable devices, and avionic systems generate a large volume of time-series data. Designers often look for tools to help classify and categorize the data. Traditional machine…

Semantically meaningful sentence embeddings are important for numerous tasks in natural language processing. To obtain such embeddings, recent studies explored the idea of utilizing synthetically generated data from pretrained language…

Computation and Language · Computer Science 2022-08-31 Taehee Kim , ChaeHun Park , Jimin Hong , Radhika Dua , Edward Choi , Jaegul Choo