Large language models (LLMs) can perform accurate classification with zero or few examples through in-context learning. We extend this capability to regression with uncertainty estimation using frozen LLMs (e.g., GPT-3.5, Gemini), enabling Bayesian optimization (BO) in natural language without explicit model training or feature engineering. We apply this to materials discovery by representing experimental catalyst synthesis and testing procedures as natural language prompts. A key challenge in materials discovery is the need to characterize suboptimal candidates, which slows progress. While BO is effective for navigating large design spaces, standard surrogate models like Gaussian processes assume smoothness and continuity, an assumption that fails in highly non-linear domains such as heterogeneous catalysis. Our task-agnostic BO workflow overcomes this by operating directly in language space, producing interpretable and actionable predictions without requiring structural or electronic descriptors. On benchmarks like aqueous solubility and oxidative coupling of methane (OCM), BO-ICL matches or outperforms Gaussian processes. In live experiments on the reverse water-gas shift (RWGS) reaction, BO-ICL identifies near-optimal multi-metallic catalysts within six iterations from a pool of 3,700 candidates. Our method redefines materials representation and accelerates discovery, with broad applications across catalysis, materials science, and AI. Code: https://github.com/ur-whitelab/BO-ICL.
Judging whether an integer can be divided by prime numbers such as 2 or 3 may appear trivial to human beings, but can be less straightforward for computers. Here, we tested multiple deep learning architectures and feature engineering approaches on classifying integers based on their residues when divided by small prime numbers. We found that the ability of classification critically depends on the feature space. We also evaluated Automated Machine Learning (AutoML) platforms from Amazon, Google and Microsoft, and found that they failed on this task without appropriately engineered features. Furthermore, we introduced a method that utilizes linear regression on Fourier series basis vectors, and demonstrated its effectiveness. Finally, we evaluated Large Language Models (LLMs) such as GPT-4, GPT-J, LLaMA and Falcon, and demonstrated their failures. In conclusion, feature engineering remains an important task to improve performance and increase interpretability of machine-learning models, even in the era of AutoML and LLMs.
We propose DoE2Vec, a variational autoencoder (VAE)-based methodology to learn optimization landscape characteristics for downstream meta-learning tasks, e.g., automated selection of optimization algorithms. Principally, using large training data sets generated with a random function generator, DoE2Vec self-learns an informative latent representation for any design of experiments (DoE). Unlike the classical exploratory landscape analysis (ELA) method, our approach does not require any feature engineering and is easily applicable for high dimensional search spaces. For validation, we inspect the quality of latent reconstructions and analyze the latent representations using different experiments. The latent representations not only show promising potentials in identifying similar (cheap-to-evaluate) surrogate functions, but also can significantly boost performances when being used complementary to the classical ELA features in classification tasks.
We propose and release a new vulnerable source code dataset. We curate the dataset by crawling security issue websites, extracting vulnerability-fixing commits and source codes from the corresponding projects. Our new dataset contains 18,945 vulnerable functions spanning 150 CWEs and 330,492 non-vulnerable functions extracted from 7,514 commits. Our dataset covers 295 more projects than all previous datasets combined. Combining our new dataset with previous datasets, we present an analysis of the challenges and promising research directions of using deep learning for detecting software vulnerabilities. We study 11 model architectures belonging to 4 families. Our results show that deep learning is still not ready for vulnerability detection, due to high false positive rate, low F1 score, and difficulty of detecting hard CWEs. In particular, we demonstrate an important generalization challenge for the deployment of deep learning-based models. We show that increasing the volume of training data may not further improve the performance of deep learning models for vulnerability detection, but might be useful to improve the generalization ability to unseen projects. We also identify hopeful future research directions. We demonstrate that large language models (LLMs) are a promising research direction for ML-based vulnerability detection, outperforming Graph Neural Networks (GNNs) with code-structure features in our experiments. Moreover, developing source code specific pre-training objectives is a promising research direction to improve the vulnerability detection performance.
Businesses and customers can gain valuable information from product reviews. The sheer number of reviews often necessitates ranking them based on their potential helpfulness. However, only a few reviews ever receive any helpfulness votes on online marketplaces. Sorting all reviews based on the few existing votes can cause helpful reviews to go unnoticed because of the limited attention span of readers. The problem of review helpfulness prediction is even more important for higher review volumes, and newly written reviews or launched products. In this work we compare the use of RoBERTa and XLM-R language models to predict the helpfulness of online product reviews. The contributions of our work in relation to literature include extensively investigating the efficacy of state-of-the-art language models -- both monolingual and multilingual -- against a robust baseline, taking ranking metrics into account when assessing these approaches, and assessing multilingual models for the first time. We employ the Amazon review dataset for our experiments. According to our study on several product categories, multilingual and monolingual pre-trained language models outperform the baseline that utilizes random forest with handcrafted features as much as 23% in RMSE. Pre-trained language models reduce the need for complex text feature engineering. However, our results suggest that pre-trained multilingual models may not be used for fine-tuning only one language. We assess the performance of language models with and without additional features. Our results show that including additional features like product rating by the reviewer can further help the predictive methods.
Several explainable AI methods allow a Machine Learning user to get insights on the classification process of a black-box model in the form of local linear explanations. With such information, the user can judge which features are locally relevant for the classification outcome, and get an understanding of how the model reasons. Standard supervised learning processes are purely driven by the original features and target labels, without any feedback loop informed by the local relevance of the features identified by the post-hoc explanations. In this paper, we exploit this newly obtained information to design a feature engineering phase, where we combine explanations with feature values. To do so, we develop two different strategies, named Iterative Dataset Weighting and Targeted Replacement Values, which generate streamlined models that better mimic the explanation process presented to the user. We show how these streamlined models compare to the original black-box classifiers, in terms of accuracy and compactness of the newly produced explanations.
In recent years, the employment of deep learning methods has led to several significant breakthroughs in artificial intelligence. Different from traditional machine learning models, deep learning-based approaches are able to extract features autonomously from raw data. This allows for bypassing the feature engineering process, which is generally considered to be both error-prone and tedious. Moreover, deep learning strategies often outperform traditional models in terms of accuracy.
Ranking algorithms in traditional search engines are powered by enormous training data sets that are meticulously engineered and curated by a centralized entity. Decentralized peer-to-peer (p2p) networks such as torrenting applications and Web3 protocols deliberately eschew centralized databases and computational architectures when designing services and features. As such, robust search-and-rank algorithms designed for such domains must be engineered specifically for decentralized networks, and must be lightweight enough to operate on consumer-grade personal devices such as a smartphone or laptop computer. We introduce G-Rank, an unsupervised ranking algorithm designed exclusively for decentralized networks. We demonstrate that accurate, relevant ranking results can be achieved in fully decentralized networks without any centralized data aggregation, feature engineering, or model training. Furthermore, we show that such results are obtainable with minimal data preprocessing and computational overhead, and can still return highly relevant results even when a user's device is disconnected from the network. G-Rank is highly modular in design, is not limited to categorical data, and can be implemented in a variety of domains with minimal modification. The results herein show that unsupervised ranking models designed for decentralized p2p networks are not only viable, but worthy of further research.
This paper presents our solution for the Real Robot Challenge (RRC) III, a competition featured in the NeurIPS 2022 Competition Track, aimed at addressing dexterous robotic manipulation tasks through learning from pre-collected offline data. Participants were provided with two types of datasets for each task: expert and mixed datasets with varying skill levels. While the simplest offline policy learning algorithm, Behavioral Cloning (BC), performed remarkably well when trained on expert datasets, it outperformed even the most advanced offline reinforcement learning (RL) algorithms. However, BC's performance deteriorated when applied to mixed datasets, and the performance of offline RL algorithms was also unsatisfactory. Upon examining the mixed datasets, we observed that they contained a significant amount of expert data, although this data was unlabeled. To address this issue, we proposed a semi-supervised learning-based classifier to identify the underlying expert behavior within mixed datasets, effectively isolating the expert data. To further enhance BC's performance, we leveraged the geometric symmetry of the RRC arena to augment the training dataset through mathematical transformations. In the end, our submission surpassed that of all other participants, even those who employed complex offline RL algorithms and intricate data processing and feature engineering techniques.
Electrocardiography (ECG) signals can be considered as multi-variable time-series. The state-of-the-art ECG data classification approaches, based on either feature engineering or deep learning techniques, treat separately spectral and time domains in machine learning systems. No spectral-time domain communication mechanism inside the classifier model can be found in current approaches, leading to difficulties in identifying complex ECG forms. In this paper, we proposed a novel deep learning model named Spectral Cross-domain neural network (SCDNN) with a new block called Soft-adaptive threshold spectral enhancement (SATSE), to simultaneously reveal the key information embedded in spectral and time domains inside the neural network. More precisely, the domain-cross information is captured by a general Convolutional neural network (CNN) backbone, and different information sources are merged by a self-adaptive mechanism to mine the connection between time and spectral domains. In SATSE, the knowledge from time and spectral domains is extracted via the Fast Fourier Transformation (FFT) with soft trainable thresholds in modified Sigmoid functions. The proposed SCDNN is tested with several classification tasks implemented on the public ECG databases \textit{PTB-XL} and \textit{MIT-BIH}. SCDNN outperforms the state-of-the-art approaches with a low computational cost regarding a variety of metrics in all classification tasks on both databases, by finding appropriate domains from the infinite spectral mapping. The convergence of the trainable thresholds in the spectral domain is also numerically investigated in this paper. The robust performance of SCDNN provides a new perspective to exploit knowledge across deep learning models from time and spectral domains. The repository can be found: https://github.com/DL-WG/SCDNN-TS
Machine learning models work better when curated features are provided to them. Feature engineering methods have been usually used as a preprocessing step to obtain or build a proper feature set. In late years, autoencoders (a specific type of symmetrical neural network) have been widely used to perform representation learning, proving their competitiveness against classical feature engineering algorithms. The main obstacle in the use of autoencoders is finding a good architecture, a process that most experts confront manually. An automated autoencoder architecture search procedure, based on evolutionary methods, is proposed in this paper. The methodology is tested against nine heterogeneous data sets. The obtained results show the ability of this approach to find better architectures, able to concentrate most of the useful information in a minimized coding, in a reduced time.
Learning feature interactions is the key to success for the large-scale CTR prediction and recommendation. In practice, handcrafted feature engineering usually requires exhaustive searching. In order to reduce the high cost of human efforts in feature engineering, researchers propose several deep neural networks (DNN)-based approaches to learn the feature interactions in an end-to-end fashion. However, existing methods either do not learn both vector-wise interactions and bit-wise interactions simultaneously, or fail to combine them in a controllable manner. In this paper, we propose a new model, xDeepInt, based on a novel network architecture called polynomial interaction network (PIN) which learns higher-order vector-wise interactions recursively. By integrating subspace-crossing mechanism, we enable xDeepInt to balance the mixture of vector-wise and bit-wise feature interactions at a bounded order. Based on the network architecture, we customize a combined optimization strategy to conduct feature selection and interaction selection. We implement the proposed model and evaluate the model performance on three real-world datasets. Our experiment results demonstrate the efficacy and effectiveness of xDeepInt over state-of-the-art models. We open-source the TensorFlow implementation of xDeepInt: https://github.com/yanyachen/xDeepInt.
The application of deep learning to non-stationary temporal datasets can lead to overfitted models that underperform under regime changes. In this work, we propose a modular machine learning pipeline for ranking predictions on temporal panel datasets which is robust under regime changes. The modularity of the pipeline allows the use of different models, including Gradient Boosting Decision Trees (GBDTs) and Neural Networks, with and without feature engineering. We evaluate our framework on financial data for stock portfolio prediction, and find that GBDT models with dropout display high performance, robustness and generalisability with reduced complexity and computational cost. We then demonstrate how online learning techniques, which require no retraining of models, can be used post-prediction to enhance the results. First, we show that dynamic feature projection improves robustness by reducing drawdown in regime changes. Second, we demonstrate that dynamical model ensembling based on selection of models with good recent performance leads to improved Sharpe and Calmar ratios of out-of-sample predictions. We also evaluate the robustness of our pipeline across different data splits and random seeds with good reproducibility.
Recent years have witnessed the great success of self-supervised learning (SSL) in recommendation systems. However, SSL recommender models are likely to suffer from spurious correlations, leading to poor generalization. To mitigate spurious correlations, existing work usually pursues ID-based SSL recommendation or utilizes feature engineering to identify spurious features. Nevertheless, ID-based SSL approaches sacrifice the positive impact of invariant features, while feature engineering methods require high-cost human labeling. To address the problems, we aim to automatically mitigate the effect of spurious correlations. This objective requires to 1) automatically mask spurious features without supervision, and 2) block the negative effect transmission from spurious features to other features during SSL. To handle the two challenges, we propose an invariant feature learning framework, which first divides user-item interactions into multiple environments with distribution shifts and then learns a feature mask mechanism to capture invariant features across environments. Based on the mask mechanism, we can remove the spurious features for robust predictions and block the negative effect transmission via mask-guided feature augmentation. Extensive experiments on two datasets demonstrate the effectiveness of the proposed framework in mitigating spurious correlations and improving the generalization abilities of SSL models. The code is available at https://github.com/Linxyhaha/IFL.
Tasks critical to enterprise profitability, such as customer churn prediction, fraudulent account detection or customer lifetime value estimation, are often tackled by models trained on features engineered from customer data in tabular format. Application-specific feature engineering adds development, operationalization and maintenance costs over time. Recent advances in representation learning present an opportunity to simplify and generalize feature engineering across applications. When applying these advancements to tabular data researchers deal with data heterogeneity, variations in customer engagement history or the sheer volume of enterprise datasets. In this paper, we propose a novel approach to encode tabular data containing customer transactions, purchase history and other interactions into a generic representation of a customer's association with the business. We then evaluate these embeddings as features to train multiple models spanning a variety of applications. CASPR, Customer Activity Sequence-based Prediction and Representation, applies Transformer architecture to encode activity sequences to improve model performance and avoid bespoke feature engineering across applications. Our experiments at scale validate CASPR for both small and large enterprise applications.
We present MargNet, a deep learning-based classifier for identifying stars, quasars and compact galaxies using photometric parameters and images from the Sloan Digital Sky Survey (SDSS) Data Release 16 (DR16) catalogue. MargNet consists of a combination of Convolutional Neural Network (CNN) and Artificial Neural Network (ANN) architectures. Using a carefully curated dataset consisting of 240,000 compact objects and an additional 150,000 faint objects, the machine learns classification directly from the data, minimising the need for human intervention. MargNet is the first classifier focusing exclusively on compact galaxies and performs better than other methods to classify compact galaxies from stars and quasars, even at fainter magnitudes. This model and feature engineering in such deep learning architectures will provide greater success in identifying objects in the ongoing and upcoming surveys, such as Dark Energy Survey (DES) and images from the Vera C. Rubin Observatory.
Supervised deep learning is most commonly applied to difficult problems defined on large and often extensively curated datasets. Here we demonstrate the ability of deep representation learning to address problems of classification and regression from small and poorly formed tabular datasets by encoding input information as abstracted sequences composed of a fixed number of characters per input field. We find that small models have sufficient capacity for approximation of various functions and achieve record classification benchmark accuracy. Such models are shown to form useful embeddings of various input features in their hidden layers, even if the learned task does not explicitly require knowledge of those features. These models are also amenable to input attribution, allowing for an estimation of the importance of each input element to the model output as well as of which inputs features are effectively embedded in the model. We present a proof-of-concept for the application of small language models to mixed tabular data without explicit feature engineering, cleaning, or preprocessing, relying on the model to perform these tasks as part of the representation learning process.
Two-stage robust optimization problems constitute one of the hardest optimization problem classes. One of the solution approaches to this class of problems is K-adaptability. This approach simultaneously seeks the best partitioning of the uncertainty set of scenarios into K subsets, and optimizes decisions corresponding to each of these subsets. In general case, it is solved using the K-adaptability branch-and-bound algorithm, which requires exploration of exponentially-growing solution trees. To accelerate finding high-quality solutions in such trees, we propose a machine learning-based node selection strategy. In particular, we construct a feature engineering scheme based on general two-stage robust optimization insights that allows us to train our machine learning tool on a database of resolved B&B trees, and to apply it as-is to problems of different sizes and/or types. We experimentally show that using our learned node selection strategy outperforms a vanilla, random node selection strategy when tested on problems of the same type as the training problems, also in case the K-value or the problem size differs from the training ones.
Smile veracity classification is a task of interpreting social interactions. Broadly, it distinguishes between spontaneous and posed smiles. Previous approaches used hand-engineered features from facial landmarks or considered raw smile videos in an end-to-end manner to perform smile classification tasks. Feature-based methods require intervention from human experts on feature engineering and heavy pre-processing steps. On the contrary, raw smile video inputs fed into end-to-end models bring more automation to the process with the cost of considering many redundant facial features (beyond landmark locations) that are mainly irrelevant to smile veracity classification. It remains unclear to establish discriminative features from landmarks in an end-to-end manner. We present a MeshSmileNet framework, a transformer architecture, to address the above limitations. To eliminate redundant facial features, our landmarks input is extracted from Attention Mesh, a pre-trained landmark detector. Again, to discover discriminative features, we consider the relativity and trajectory of the landmarks. For the relativity, we aggregate facial landmark that conceptually formats a curve at each frame to establish local spatial features. For the trajectory, we estimate the movements of landmark composed features across time by self-attention mechanism, which captures pairwise dependency on the trajectory of the same landmark. This idea allows us to achieve state-of-the-art performances on UVA-NEMO, BBC, MMI Facial Expression, and SPOS datasets.
Standardized datasets and benchmarks have spurred innovations in computer vision, natural language processing, multi-modal and tabular settings. We note that, as compared to other well researched fields, fraud detection has unique challenges: high-class imbalance, diverse feature types, frequently changing fraud patterns, and adversarial nature of the problem. Due to these, the modeling approaches evaluated on datasets from other research fields may not work well for the fraud detection. In this paper, we introduce Fraud Dataset Benchmark (FDB), a compilation of publicly available datasets catered to fraud detection FDB comprises variety of fraud related tasks, ranging from identifying fraudulent card-not-present transactions, detecting bot attacks, classifying malicious URLs, estimating risk of loan default to content moderation. The Python based library for FDB provides a consistent API for data loading with standardized training and testing splits. We demonstrate several applications of FDB that are of broad interest for fraud detection, including feature engineering, comparison of supervised learning algorithms, label noise removal, class-imbalance treatment and semi-supervised learning. We hope that FDB provides a common playground for researchers and practitioners in the fraud detection domain to develop robust and customized machine learning techniques targeting various fraud use cases.