Matbench Discovery simulates the deployment of machine learning (ML) energy models in a high-throughput search for stable inorganic crystals. We address the disconnect between (i) thermodynamic stability and formation energy and (ii) in-domain vs out-of-distribution performance. Alongside this paper, we publish a Python package to aid with future model submissions and a growing online leaderboard with further insights into trade-offs between various performance metrics. To answer the question which ML methodology performs best at materials discovery, our initial release explores a variety of models including random forests, graph neural networks (GNN), one-shot predictors, iterative Bayesian optimizers and universal interatomic potentials (UIP). Ranked best-to-worst by their test set F1 score on thermodynamic stability prediction, we find CHGNet > M3GNet > MACE > ALIGNN > MEGNet > CGCNN > CGCNN+P > Wrenformer > BOWSR > Voronoi tessellation fingerprints with random forest. The top 3 models are UIPs, the winning methodology for ML-guided materials discovery, achieving F1 scores of ~0.6 for crystal stability classification and discovery acceleration factors (DAF) of up to 5x on the first 10k most stable predictions compared to dummy selection from our test set. We also highlight a sharp disconnect between commonly used global regression metrics and more task-relevant classification metrics. Accurate regressors are susceptible to unexpectedly high false-positive rates if those accurate predictions lie close to the decision boundary at 0 eV/atom above the convex hull where most materials are. Our results highlight the need to focus on classification metrics that actually correlate with improved stability hit rate.

Education is a dynamic field that must be adaptable to sudden changes and disruptions caused by events like pandemics, war, and natural disasters related to climate change. When these events occur, traditional classrooms with traditional or blended delivery can shift to fully online learning, which requires an efficient learning environment that meets students' needs. While learning management systems support teachers' productivity and creativity, they typically provide the same content to all learners in a course, ignoring their unique learning styles. To address this issue, we propose a semi-supervised machine learning approach that detects students' learning styles using a data mining technique. We use the commonly used Felder Silverman learning style model and demonstrate that our semi-supervised method can produce reliable classification models with few labeled data. We evaluate our approach on two different courses and achieve an accuracy of 88.83% and 77.35%, respectively. Our work shows that educational data mining and semi-supervised machine learning techniques can identify different learning styles and create a personalized learning environment.

For a machine learning model deployed in real world scenarios, the ability of detecting out-of-distribution (OOD) samples is indispensable and challenging. Most existing OOD detection methods focused on exploring advanced training skills or training-free tricks to prevent the model from yielding overconfident confidence score for unknown samples. The training-based methods require expensive training cost and rely on OOD samples which are not always available, while most training-free methods can not efficiently utilize the prior information from the training data. In this work, we propose an \textbf{O}ptimal \textbf{P}arameter and \textbf{N}euron \textbf{P}runing (\textbf{OPNP}) approach, which aims to identify and remove those parameters and neurons that lead to over-fitting. The main method is divided into two steps. In the first step, we evaluate the sensitivity of the model parameters and neurons by averaging gradients over all training samples. In the second step, the parameters and neurons with exceptionally large or close to zero sensitivities are removed for prediction. Our proposal is training-free, compatible with other post-hoc methods, and exploring the information from all training data. Extensive experiments are performed on multiple OOD detection tasks and model architectures, showing that our proposed OPNP consistently outperforms the existing methods by a large margin.

Out-of-distribution (OOD) detection aims to detect testing samples far away from the in-distribution (ID) training data, which is crucial for the safe deployment of machine learning models in the real world. Distance-based OOD detection methods have emerged with enhanced deep representation learning. They identify unseen OOD samples by measuring their distances from ID class centroids or prototypes. However, existing approaches learn the representation relying on oversimplified data assumptions, e.g., modeling ID data of each class with one centroid class prototype or using loss functions not designed for OOD detection, which overlook the natural diversities within the data. Naively enforcing data samples of each class to be compact around only one prototype leads to inadequate modeling of realistic data and limited performance. To tackle these issues, we propose PrototypicAl Learning with a Mixture of prototypes (PALM) which models each class with multiple prototypes to capture the sample diversities, and learns more faithful and compact samples embeddings to enhance OOD detection. Our method automatically identifies and dynamically updates prototypes, assigning each sample to a subset of prototypes via reciprocal neighbor soft assignment weights. To learn embeddings with multiple prototypes, PALM optimizes a maximum likelihood estimation (MLE) loss to encourage the sample embeddings to be compact around the associated prototypes, as well as a contrastive loss on all prototypes to enhance intra-class compactness and inter-class discrimination at the prototype level. Compared to previous methods with prototypes, the proposed mixture prototype modeling of PALM promotes the representations of each ID class to be more compact and separable from others and the unseen OOD samples, resulting in more reliable OOD detection. Moreover, the automatic estimation of prototypes enables our approach to be extended to the challenging OOD detection task with unlabelled ID data. Extensive experiments demonstrate the superiority of PALM over previous methods, achieving state-of-the-art average AUROC performance of 93.82 on the challenging CIFAR-100 benchmark. Code is available at https://github.com/jeff024/PALM. Deep learning (DL) plays a crucial role in many real-world applications, such as autonomous driving (Huang et al., 2020), medical diagnosis (Zimmerer et al., 2022), and cyber-security (Nguyen et al., 2022).

Humans can quickly learn new behaviors by leveraging background world knowledge. In contrast, agents trained with reinforcement learning (RL) typically learn behaviors from scratch. We thus propose a novel approach that uses the vast amounts of general and indexable world knowledge encoded in vision-language models (VLMs) pre-trained on Internet-scale data for embodied RL. We initialize policies with VLMs by using them as promptable representations: embeddings that are grounded in visual observations and encode semantic features based on the VLM's internal knowledge, as elicited through prompts that provide task context and auxiliary information. We evaluate our approach on visually-complex, long horizon RL tasks in Minecraft and robot navigation in Habitat. We find that our policies trained on embeddings extracted from general-purpose VLMs outperform equivalent policies trained on generic, non-promptable image embeddings. We also find our approach outperforms instruction-following methods and performs comparably to domain-specific embeddings.

MaxEntIRL, f-IRL) search over candidate reward functions and solve a reinforcement learning problem in the inner loop. This creates a rather strange inversion where a harder problem, reinforcement learning, is in the inner loop of a presumably easier problem, imitation learning. In this work, we show that better utilization of expert demonstrations can reduce the need for hard exploration in the inner RL loop, hence accelerating learning. Specifically, we propose two simple recipes: (1) placing expert transitions into the replay buffer of the inner RL algorithm (e.g. Soft-Actor Critic) which directly informs the learner about high reward states instead of forcing the learner to discover them through extensive exploration, and (2) using expert actions in Q value bootstrapping in order to improve the target Q value estimates and more accurately describe high value expert states. Our methods show significant gains over a MaxEntIRL baseline on the benchmark MuJoCo suite of tasks, speeding up recovery to 70% of deterministic expert performance by 2.13x on HalfCheetah-v2, 2.6x on Ant-v2, 18x on Hopper-v2, and 3.36x on Walker2d-v2. The core problem in inverse reinforcement learning (IRL) is to recover a reward function that explains the expert's actions as being optimal, and a policy that is optimal with respect to this reward function, thus matching expert behavior. Existing methods like MaxEntIRL (Ziebart et al., 2008) and f-IRL (Ni et al., 2020) accomplish this by running an outer-loop that updates a reward function and an inner-loop that runs reinforcement learning (RL), usually many steps of policy iteration.

An artificial intelligence-generated content-enhanced computer-aided diagnosis (AIGC-CAD) model, designated as ThyGPT, has been developed. This model, inspired by the architecture of ChatGPT, could assist radiologists in assessing the risk of thyroid nodules through semantic-level human-machine interaction. A dataset comprising 19,165 thyroid nodule ultrasound cases from Zhejiang Cancer Hospital was assembled to facilitate the training and validation of the model. After training, ThyGPT could automatically evaluate thyroid nodule and engage in effective communication with physicians through human-computer interaction. The performance of ThyGPT was rigorously quantified using established metrics such as the receiver operating characteristic (ROC) curve, area under the curve (AUC), sensitivity, and specificity. The empirical findings revealed that radiologists, when supplemented with ThyGPT, markedly surpassed the diagnostic acumen of their peers utilizing traditional methods as well as the performance of the model in isolation. These findings suggest that AIGC-CAD systems, exemplified by ThyGPT, hold the promise to fundamentally transform the diagnostic workflows of radiologists in forthcoming years.

Trust evaluation assesses trust relationships between entities and facilitates decision-making. Machine Learning (ML) shows great potential for trust evaluation owing to its learning capabilities. In recent years, Graph Neural Networks (GNNs), as a new ML paradigm, have demonstrated superiority in dealing with graph data. This has motivated researchers to explore their use in trust evaluation, as trust relationships among entities can be modeled as a graph. However, current trust evaluation methods that employ GNNs fail to fully satisfy the dynamic nature of trust, overlook the adverse effects of trust-related attacks, and cannot provide convincing explanations on evaluation results. To address these problems, we propose TrustGuard, a GNN-based accurate trust evaluation model that supports trust dynamicity, is robust against typical attacks, and provides explanations through visualization. Specifically, TrustGuard is designed with a layered architecture that contains a snapshot input layer, a spatial aggregation layer, a temporal aggregation layer, and a prediction layer. Among them, the spatial aggregation layer adopts a defense mechanism to robustly aggregate local trust, and the temporal aggregation layer applies an attention mechanism for effective learning of temporal patterns. Extensive experiments on two real-world datasets show that TrustGuard outperforms state-of-the-art GNN-based trust evaluation models with respect to trust prediction across single-timeslot and multi-timeslot, even in the presence of attacks. In addition, TrustGuard can explain its evaluation results by visualizing both spatial and temporal views.

In the last 5 years, the availability of large audio datasets in African countries has opened unlimited opportunities to build machine intelligence (MI) technologies that are closer to the people and speak, learn, understand, and do businesses in local languages, including for those who cannot read and write. Unfortunately, these audio datasets are not fully exploited by current MI tools, leaving several Africans out of MI business opportunities. Additionally, many state-of-the-art MI models are not culture-aware, and the ethics of their adoption indexes are questionable. The lack thereof is a major drawback in many applications in Africa. This paper summarizes recent developments in machine intelligence in Africa from a multi-layer multiscale and culture-aware ethics perspective, showcasing MI use cases in 54 African countries through 400 articles on MI research, industry, government actions, as well as uses in art, music, the informal economy, and small businesses in Africa. The survey also opens discussions on the reliability of MI rankings and indexes in the African continent as well as algorithmic definitions of unclear terms used in MI.

Crop classification using remote sensing data has emerged as a prominent research area in recent decades. Studies have demonstrated that fusing SAR and optical images can significantly enhance the accuracy of classification. However, a major challenge in this field is the limited availability of training data, which adversely affects the performance of classifiers. In agricultural regions, the dominant crops typically consist of one or two specific types, while other crops are scarce. Consequently, when collecting training samples to create a map of agricultural products, there is an abundance of samples from the dominant crops, forming the majority classes. Conversely, samples from other crops are scarce, representing the minority classes. Addressing this issue requires overcoming several challenges and weaknesses associated with traditional data generation methods. These methods have been employed to tackle the imbalanced nature of the training data. Nevertheless, they still face limitations in effectively handling the minority classes. Overall, the issue of inadequate training data, particularly for minority classes, remains a hurdle that traditional methods struggle to overcome. In this research, We explore the effectiveness of conditional tabular generative adversarial network (CTGAN) as a synthetic data generation method based on a deep learning network, in addressing the challenge of limited training data for minority classes in crop classification using the fusion of SAR-optical data. Our findings demonstrate that the proposed method generates synthetic data with higher quality that can significantly increase the number of samples for minority classes leading to better performance of crop classifiers.