We study the problem of computing deterministic optimal policies for constrained Markov decision processes (MDPs) with continuous state and action spaces, which are widely encountered in constrained dynamical systems. Designing deterministic policy gradient methods in continuous state and action spaces is particularly challenging due to the lack of enumerable state-action pairs and the adoption of deterministic policies, hindering the application of existing policy gradient methods for constrained MDPs. To this end, we develop a deterministic policy gradient primal-dual method to find an optimal deterministic policy with non-asymptotic convergence. Specifically, we leverage regularization of the Lagrangian of the constrained MDP to propose a deterministic policy gradient primal-dual (D-PGPD) algorithm that updates the deterministic policy via a quadratic-regularized gradient ascent step and the dual variable via a quadratic-regularized gradient descent step. We prove that the primal-dual iterates of D-PGPD converge at a sub-linear rate to an optimal regularized primal-dual pair. We instantiate D-PGPD with function approximation and prove that the primal-dual iterates of D-PGPD converge at a sub-linear rate to an optimal regularized primal-dual pair, up to a function approximation error. Furthermore, we demonstrate the effectiveness of our method in two continuous control problems: robot navigation and fluid control. To the best of our knowledge, this appears to be the first work that proposes a deterministic policy search method for continuous-space constrained MDPs.

Multimodal generative models are crucial for various applications. We propose an approach that combines an expressive energy-based model (EBM) prior with Markov Chain Monte Carlo (MCMC) inference in the latent space for multimodal generation. The EBM prior acts as an informative guide, while MCMC inference, specifically through short-run Langevin dynamics, brings the posterior distribution closer to its true form. This method not only provides an expressive prior to better capture the complexity of multimodality but also improves the learning of shared latent variables for more coherent generation across modalities. Our proposed method is supported by empirical experiments, underscoring the effectiveness of our EBM prior with MCMC inference in enhancing cross-modal and joint generative tasks in multimodal contexts.

In this study, we generate and maintain a database of 10 million virtual lipids through METiS's in-house de novo lipid generation algorithms and lipid virtual screening techniques. These virtual lipids serve as a corpus for pre-training, lipid representation learning, and downstream task knowledge transfer, culminating in state-of-the-art LNP property prediction performance. We propose LipidBERT, a BERT-like model pre-trained with the Masked Language Model (MLM) and various secondary tasks. Additionally, we compare the performance of embeddings generated by LipidBERT and PhatGPT, our GPT-like lipid generation model, on downstream tasks. The proposed bilingual LipidBERT model operates in two languages: the language of ionizable lipid pre-training, using in-house dry-lab lipid structures, and the language of LNP fine-tuning, utilizing in-house LNP wet-lab data. This dual capability positions LipidBERT as a key AI-based filter for future screening tasks, including new versions of METiS de novo lipid libraries and, more importantly, candidates for in vivo testing for orgran-targeting LNPs. To the best of our knowledge, this is the first successful demonstration of the capability of a pre-trained language model on virtual lipids and its effectiveness in downstream tasks using web-lab data. This work showcases the clever utilization of METiS's in-house de novo lipid library as well as the power of dry-wet lab integration.

Legal Judgment Prediction (LJP) aims to form legal judgments based on the criminal fact description. However, researchers struggle to classify confusing criminal cases, such as robbery and theft, which requires LJP models to distinguish the nuances between similar crimes. Existing methods usually design handcrafted features to pick up necessary semantic legal clues to make more accurate legal judgment predictions. In this paper, we propose a Semantic-Aware Dual Encoder Model (SEMDR), which designs a novel legal clue tracing mechanism to conduct fine-grained semantic reasoning between criminal facts and instruments. Our legal clue tracing mechanism is built from three reasoning levels: 1) Lexicon-Tracing, which aims to extract criminal facts from criminal descriptions; 2) Sentence Representation Learning, which contrastively trains language models to better represent confusing criminal facts; 3) Multi-Fact Reasoning, which builds a reasons graph to propagate semantic clues among fact nodes to capture the subtle difference among criminal facts. Our legal clue tracing mechanism helps SEMDR achieve state-of-the-art on the CAIL2018 dataset and shows its advance in few-shot scenarios. Our experiments show that SEMDR has a strong ability to learn more uniform and distinguished representations for criminal facts, which helps to make more accurate predictions on confusing criminal cases and reduces the model uncertainty during making judgments. All codes will be released via GitHub.

In-context learning (ICL) refers to a remarkable capability of pretrained large language models, which can learn a new task given a few examples during inference. However, theoretical understanding of ICL is largely under-explored, particularly whether transformers can be trained to generalize to unseen examples in a prompt, which will require the model to acquire contextual knowledge of the prompt for generalization. This paper investigates the training dynamics of transformers by gradient descent through the lens of non-linear regression tasks. The contextual generalization here can be attained via learning the template function for each task in-context, where all template functions lie in a linear space with $m$ basis functions. We analyze the training dynamics of one-layer multi-head transformers to in-contextly predict unlabeled inputs given partially labeled prompts, where the labels contain Gaussian noise and the number of examples in each prompt are not sufficient to determine the template. Under mild assumptions, we show that the training loss for a one-layer multi-head transformer converges linearly to a global minimum. Moreover, the transformer effectively learns to perform ridge regression over the basis functions. To our knowledge, this study is the first provable demonstration that transformers can learn contextual (i.e., template) information to generalize to both unseen examples and tasks when prompts contain only a small number of query-answer pairs.

Spectral clustering requires the time-consuming decomposition of the Laplacian matrix of the similarity graph, thus limiting its applicability to large datasets. To improve the efficiency of spectral clustering, a top-down approach was recently proposed, which first divides the data into several micro-clusters (granular-balls), then splits these micro-clusters when they are not "compact'', and finally uses these micro-clusters as nodes to construct a similarity graph for more efficient spectral clustering. However, this top-down approach is challenging to adapt to unevenly distributed or structurally complex data. This is because constructing micro-clusters as a rough ball struggles to capture the shape and structure of data in a local range, and the simplistic splitting rule that solely targets ``compactness'' is susceptible to noise and variations in data density and leads to micro-clusters with varying shapes, making it challenging to accurately measure the similarity between them. To resolve these issues, this paper first proposes to start from local structures to obtain micro-clusters, such that the complex structural information inside local neighborhoods is well captured by them. Moreover, by noting that Euclidean distance is more suitable for convex sets, this paper further proposes a data splitting rule that couples local density and data manifold structures, so that the similarities of the obtained micro-clusters can be easily characterized. A novel similarity measure between micro-clusters is then proposed for the final spectral clustering. A series of experiments based on synthetic and real-world datasets demonstrate that the proposed method has better adaptability to structurally complex data than granular-ball based methods.

Peer analysis is a critical component of investment management, often relying on expert-provided categorization systems. These systems' consistency is questioned when they do not align with cohorts from unsupervised clustering algorithms optimized for various metrics. We investigate whether unsupervised clustering can reproduce ground truth classes in a labeled dataset, showing that success depends on feature selection and the chosen distance metric. Using toy datasets and fund categorization as real-world examples we demonstrate that accurately reproducing ground truth classes is challenging. We also highlight the limitations of standard clustering evaluation metrics in identifying the optimal number of clusters relative to the ground truth classes. We then show that if appropriate features are available in the dataset, and a proper distance metric is known (e.g., using a supervised Random Forest-based distance metric learning method), then an unsupervised clustering can indeed reproduce the ground truth classes as distinct clusters.

Human intelligence is characterized by our ability to absorb and apply knowledge from the world around us, especially in rapidly acquiring new concepts from minimal examples, underpinned by prior knowledge. Few-shot learning (FSL) aims to mimic this capacity by enabling significant generalizations and transferability. However, traditional FSL frameworks often rely on assumptions of clean, complete, and static data, conditions that are seldom met in real-world environments. Such assumptions falter in the inherently uncertain, incomplete, and dynamic contexts of the open world. This paper presents a comprehensive review of recent advancements designed to adapt FSL for use in open-world settings. We categorize existing methods into three distinct types of open-world few-shot learning: those involving varying instances, varying classes, and varying distributions. Each category is discussed in terms of its specific challenges and methods, as well as its strengths and weaknesses. We standardize experimental settings and metric benchmarks across scenarios, and provide a comparative analysis of the performance of various methods. In conclusion, we outline potential future research directions for this evolving field. It is our hope that this review will catalyze further development of effective solutions to these complex challenges, thereby advancing the field of artificial intelligence.

Evaluation Metrics is an important question for model evaluation and model selection in binary classification tasks. This study investigates how consistent metrics are at evaluating different models under different data scenarios. Analyzing over 150 data scenarios and 18 model evaluation metrics using statistical simulation, I find that for binary classification tasks, evaluation metrics that are less influenced by prevalence offer more consistent ranking of a set of different models. In particular, Area Under the ROC Curve (AUC) has smallest variance in ranking of different models. Matthew's correlation coefficient as a more strict measure of model performance has the second smallest variance. These patterns holds across a rich set of data scenarios and five commonly used machine learning models as well as a naive random guess model. The results have significant implications for model evaluation and model selection in binary classification tasks.

Existing local Explainable AI (XAI) methods, such as LIME, select a region of the input space in the vicinity of a given input instance, for which they approximate the behaviour of a model using a simpler and more interpretable surrogate model. The size of this region is often controlled by a user-defined locality hyperparameter. In this paper, we demonstrate the difficulties associated with defining a suitable locality size to capture impactful model behaviour, as well as the inadequacy of using a single locality size to explain all predictions. We propose a novel method, MASALA, for generating explanations, which automatically determines the appropriate local region of impactful model behaviour for each individual instance being explained. MASALA approximates the local behaviour used by a complex model to make a prediction by fitting a linear surrogate model to a set of points which experience similar model behaviour. These points are found by clustering the input space into regions of linear behavioural trends exhibited by the model. We compare the fidelity and consistency of explanations generated by our method with existing local XAI methods, namely LIME and CHILLI. Experiments on the PHM08 and MIDAS datasets show that our method produces more faithful and consistent explanations than existing methods, without the need to define any sensitive locality hyperparameters.