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Generative molecular design has moved from proof-of-concept to real-world applicability, as marked by the surge in very recent papers reporting experimental validation. Key challenges in explainability and sample efficiency present…

Biomolecules · Quantitative Biology 2024-03-05 Jeff Guo , Philippe Schwaller

Incorporating domain-specific constraints into machine learning models is essential for generating predictions that are both accurate and feasible in real-world applications. This paper introduces new methods for training Output-Constrained…

Machine Learning · Computer Science 2026-04-06 Hüseyin Tunç , Doğanay Özese , Ş. İlker Birbil , Donato Maragno , Marco Caserta , Mustafa Baydoğan

We develop a theoretical framework for the analysis of oblique decision trees, where the splits at each decision node occur at linear combinations of the covariates (as opposed to conventional tree constructions that force axis-aligned…

Statistics Theory · Mathematics 2023-09-01 Matias D. Cattaneo , Rajita Chandak , Jason M. Klusowski

Neural networks that compute over graph structures are a natural fit for problems in a variety of domains, including natural language (parse trees) and cheminformatics (molecular graphs). However, since the computation graph has a different…

Neural and Evolutionary Computing · Computer Science 2017-02-23 Moshe Looks , Marcello Herreshoff , DeLesley Hutchins , Peter Norvig

We present a Neural Program Search, an algorithm to generate programs from natural language description and a small number of input/output examples. The algorithm combines methods from Deep Learning and Program Synthesis fields by designing…

Artificial Intelligence · Computer Science 2018-02-14 Illia Polosukhin , Alexander Skidanov

We propose and study a method for learning interpretable representations for the task of regression. Features are represented as networks of multi-type expression trees comprised of activation functions common in neural networks in addition…

Neural and Evolutionary Computing · Computer Science 2019-03-26 William La Cava , Tilak Raj Singh , James Taggart , Srinivas Suri , Jason H. Moore

Code generation focuses on the automatic conversion of natural language (NL) utterances into code snippets. The sequence-to-tree (Seq2Tree) approaches are proposed for code generation, with the guarantee of the grammatical correctness of…

Software Engineering · Computer Science 2023-07-21 Yihong Dong , Ge Li , Xue Jiang , Zhi Jin

Multiscale feature hierarchies have been witnessed the success in the computer vision area. This further motivates researchers to design multiscale Transformer for natural language processing, mostly based on the self-attention mechanism.…

Computation and Language · Computer Science 2022-06-22 Bei Li , Tong Zheng , Yi Jing , Chengbo Jiao , Tong Xiao , Jingbo Zhu

Developing effective and efficient recommendation methods is very challenging for modern e-commerce platforms. Generally speaking, two essential modules named "Click-Through Rate Prediction" (\textit{CTR}) and "Conversion Rate Prediction"…

Machine Learning · Computer Science 2018-11-20 Hong Wen , Jing Zhang , Quan Lin , Keping Yang , Pipei Huang

Random forests are an ensemble method relevant for many problems, such as regression or classification. They are popular due to their good predictive performance (compared to, e.g., decision trees) requiring only minimal tuning of…

Methodology · Statistics 2022-10-20 Nikolaus Umlauf , Nadja Klein

Code generation aims to automatically generate code snippets of specific programming language according to natural language descriptions. The continuous advancements in deep learning, particularly pre-trained models, have empowered the code…

Software Engineering · Computer Science 2025-01-24 Zezhou Yang , Sirong Chen , Cuiyun Gao , Zhenhao Li , Xing Hu , Kui Liu , Xin Xia

We introduce a class of auto-encoder neural networks tailored to data from the natural exponential family (e.g., count data). The architectures are inspired by the problem of learning the filters in a convolutional generative model with…

Machine Learning · Computer Science 2020-06-30 Bahareh Tolooshams , Andrew H. Song , Simona Temereanca , Demba Ba

Reinforcement learning (RL) paradigms have demonstrated strong performance on reasoning-intensive tasks such as code generation. However, limited trajectory diversity often leads to diminishing returns, which constrains the achievable…

Artificial Intelligence · Computer Science 2026-04-17 Pengfei Li , Shijie Wang , Fangyuan Li , Yikun Fu , Kaifeng Liu , Kaiyan Zhang , Dazhi Zhang , Yuqiang Li , Biqing Qi , Bowen Zhou

Recent advances in Neural Machine Translation (NMT) show that adding syntactic information to NMT systems can improve the quality of their translations. Most existing work utilizes some specific types of linguistically-inspired tree…

Computation and Language · Computer Science 2018-08-29 Xinyi Wang , Hieu Pham , Pengcheng Yin , Graham Neubig

Combinatorial optimization problems are typically tackled by the branch-and-bound paradigm. We propose a new graph convolutional neural network model for learning branch-and-bound variable selection policies, which leverages the natural…

Machine Learning · Computer Science 2019-10-31 Maxime Gasse , Didier Chételat , Nicola Ferroni , Laurent Charlin , Andrea Lodi

Both neural networks and decision trees are popular machine learning methods and are widely used to solve problems from diverse domains. These two classifiers are commonly used base classifiers in an ensemble framework. In this paper, we…

Machine Learning · Computer Science 2018-02-06 Rakesh Katuwal , P. N. Suganthan

Text generation from AMR requires mapping a semantic graph to a string that it annotates. Transformer-based graph encoders, however, poorly capture vertex dependencies that may benefit sequence prediction. To impose order on an encoder, we…

Computation and Language · Computer Science 2021-09-03 Lisa Jin , Daniel Gildea

Decision trees have been a very popular class of predictive models for decades due to their interpretability and good performance on categorical features. However, they are not always robust and tend to overfit the data. Additionally, if…

Machine Learning · Computer Science 2019-08-14 Oktay Gunluk , Jayant Kalagnanam , Minhan Li , Matt Menickelly , Katya Scheinberg

Selecting a single high-quality output from multiple stochastic generations remains a fundamental challenge for large language models (LLMs), particularly in open-ended tasks where no canonical answer exists. While Best-of-N and…

Computation and Language · Computer Science 2026-04-10 Hyeong Kyu Choi , Sharon Li

Dynamic Programming Languages are quite popular because they increase the programmer's productivity. However, the absence of types in the source code makes the program written in these languages difficult to understand and virtual machines…

Programming Languages · Computer Science 2019-01-17 Abhinav Jangda , Gaurav Anand