Learning to Branch in Combinatorial Optimization with Graph Pointer Networks

Branch-and-bound is a typical way to solve combinatorial optimization problems. This paper proposes a graph pointer network model for learning the variable selection policy in the branch-and-bound. We extract the graph features, global features and historical features to represent the solver state. The proposed model, which combines the graph neural network and the pointer mechanism, can effectively map from the solver state to the branching variable decisions. The model is trained to imitate the classic strong branching expert rule by a designed top-k Kullback-Leibler divergence loss function. Experiments on a series of benchmark problems demonstrate that the proposed approach significantly outperforms the widely used expert-designed branching rules. Our approach also outperforms the state-of-the-art machine-learning-based branch-and-bound methods in terms of solving speed and search tree size on all the test instances. In addition, the model can generalize to unseen instances and scale to larger instances.

Michelangelo: Conditional 3D Shape Generation based on Shape-Image-Text Aligned Latent Representation

We present a novel alignment-before-generation approach to tackle the challenging task of generating general 3D shapes based on 2D images or texts. Directly learning a conditional generative model from images or texts to 3D shapes is prone to producing inconsistent results with the conditions because 3D shapes have an additional dimension whose distribution significantly differs from that of 2D images and texts. To bridge the domain gap among the three modalities and facilitate multi-modal-conditioned 3D shape generation, we explore representing 3D shapes in a shape-image-text-aligned space. Our framework comprises two models: a Shape-Image-Text-Aligned Variational Auto-Encoder (SITA-VAE) and a conditional Aligned Shape Latent Diffusion Model (ASLDM). The former model encodes the 3D shapes into the shape latent space aligned to the image and text and reconstructs the fine-grained 3D neural fields corresponding to given shape embeddings via the transformer-based decoder. The latter model learns a probabilistic mapping function from the image or text space to the latent shape space. Our extensive experiments demonstrate that our proposed approach can generate higher-quality and more diverse 3D shapes that better semantically conform to the visual or textural conditional inputs, validating the effectiveness of the shape-image-text-aligned space for cross-modality 3D shape generation.

Meta-Reasoning: Semantics-Symbol Deconstruction For Large Language Models

Symbolization methods in large language models (LLMs) have been shown effective to improve LLMs' reasoning ability. However, most of these approaches hinge on mapping natural languages to formal languages (e.g., Python, SQL) that are more syntactically complete and free of ambiguity. Although effective, they depart from the natural language itself and deviate from the habits of human thinking, and instead cater more to the execution mindset of computers. In contrast, we hope to simplify natural language by starting from the concept of symbols in linguistics itself, so that LLMs can learn the common formulation and general solution of reasoning problems wrapped in different natural semantics. From this consideration, we propose \textbf{Meta-Reasoning}, which allows LLMs to automatically accomplish semantic-symbol deconstruction, i.e., semantic resolution, to maximally reduce different questions of certain reasoning tasks to similar natural language representation, thus gaining the ability to learn by analogy and facilitating data-efficient in-context learning. Our experiments show that the Meta-Reasoning paradigm saliently enhances LLMs' reasoning performance with fewer demonstrations. They can learn not only reasoning chains but also general solutions to certain types of tasks. In particular, for symbolic reasoning tasks, such as 7-step Tracking Shuffled Objects, GPT-3 (text-davinci-002) achieves over 99% accuracy with only one Meta-Reasoning demonstration, outperforming all current LLMs with the standard chain-of-thought prompting.

Learning-to-Rank Meets Language: Boosting Language-Driven Ordering Alignment for Ordinal Classification

We present a novel language-driven ordering alignment method for ordinal classification. The labels in ordinal classification contain additional ordering relations, making them prone to overfitting when relying solely on training data. Recent developments in pre-trained vision-language models inspire us to leverage the rich ordinal priors in human language by converting the original task into a vision-language alignment task. Consequently, we propose L2RCLIP, which fully utilizes the language priors from two perspectives. First, we introduce a complementary prompt tuning technique called RankFormer, designed to enhance the ordering relation of original rank prompts. It employs token-level attention with residual-style prompt blending in the word embedding space. Second, to further incorporate language priors, we revisit the approximate bound optimization of vanilla cross-entropy loss and restructure it within the cross-modal embedding space. Consequently, we propose a cross-modal ordinal pairwise loss to refine the CLIP feature space, where texts and images maintain both semantic alignment and ordering alignment. Extensive experiments on three ordinal classification tasks, including facial age estimation, historical color image (HCI) classification, and aesthetic assessment demonstrate its promising performance.

Structured Learning in Time-dependent Cox Models

Cox models with time-dependent coefficients and covariates are widely used in survival analysis. In high-dimensional settings, sparse regularization techniques are employed for variable selection, but existing methods for time-dependent Cox models lack flexibility in enforcing specific sparsity patterns (i.e., covariate structures). We propose a flexible framework for variable selection in time-dependent Cox models, accommodating complex selection rules. Our method can adapt to arbitrary grouping structures, including interaction selection, temporal, spatial, tree, and directed acyclic graph structures. It achieves accurate estimation with low false alarm rates. We develop the sox package, implementing a network flow algorithm for efficiently solving models with complex covariate structures. Sox offers a user-friendly interface for specifying grouping structures and delivers fast computation. Through examples, including a case study on identifying predictors of time to all-cause death in atrial fibrillation patients, we demonstrate the practical application of our method with specific selection rules.

Multi-objective Molecular Optimization for Opioid Use Disorder Treatment Using Generative Network Complex

Opioid Use Disorder (OUD) has emerged as a significant global public health issue, with complex multifaceted conditions. Due to the lack of effective treatment options for various conditions, there is a pressing need for the discovery of new medications. In this study, we propose a deep generative model that combines a stochastic differential equation (SDE)-based diffusion modeling with the latent space of a pretrained autoencoder model. The molecular generator enables efficient generation of molecules that are effective on multiple targets, specifically the mu, kappa, and delta opioid receptors. Furthermore, we assess the ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties of the generated molecules to identify drug-like compounds. To enhance the pharmacokinetic properties of some lead compounds, we employ a molecular optimization approach. We obtain a diverse set of drug-like molecules. We construct binding affinity predictors by integrating molecular fingerprints derived from autoencoder embeddings, transformer embeddings, and topological Laplacians with advanced machine learning algorithms. Further experimental studies are needed to evaluate the pharmacological effects of these drug-like compounds for OUD treatment. Our machine learning platform serves as a valuable tool in designing and optimizing effective molecules for addressing OUD.

Rethinking Translation Memory Augmented Neural Machine Translation

This paper rethinks translation memory augmented neural machine translation (TM-augmented NMT) from two perspectives, i.e., a probabilistic view of retrieval and the variance-bias decomposition principle. The finding demonstrates that TM-augmented NMT is good at the ability of fitting data (i.e., lower bias) but is more sensitive to the fluctuations in the training data (i.e., higher variance), which provides an explanation to a recently reported contradictory phenomenon on the same translation task: TM-augmented NMT substantially advances vanilla NMT under the high-resource scenario whereas it fails under the low-resource scenario. Then we propose a simple yet effective TM-augmented NMT model to promote the variance and address the contradictory phenomenon. Extensive experiments show that the proposed TM-augmented NMT achieves consistent gains over both conventional NMT and existing TM-augmented NMT under two variance-preferable (low-resource and plug-and-play) scenarios as well as the high-resource scenario.

PLPCA: Persistent Laplacian Enhanced-PCA for Microarray Data Analysis

Over the years, Principal Component Analysis (PCA) has served as the baseline approach for dimensionality reduction in gene expression data analysis. It primary objective is to identify a subset of disease-causing genes from a vast pool of thousands of genes. However, PCA possesses inherent limitations that hinder its interpretability, introduce classification ambiguity, and fail to capture complex geometric structures in the data. Although these limitations have been partially addressed in the literature by incorporating various regularizers such as graph Laplacian regularization, existing improved PCA methods still face challenges related to multiscale analysis and capturing higher-order interactions in the data. To address these challenges, we propose a novel approach called Persistent Laplacian-enhanced Principal Component Analysis (PLPCA). PLPCA amalgamates the advantages of earlier regularized PCA methods with persistent spectral graph theory, specifically persistent Laplacians derived from algebraic topology. In contrast to graph Laplacians, persistent Laplacians enable multiscale analysis through filtration and incorporate higher-order simplicial complexes to capture higher-order interactions in the data. We evaluate and validate the performance of PLPCA using benchmark microarray datasets that involve normal tissue samples and four different cancer tissues. Our extensive studies demonstrate that PLPCA outperforms all other state-of-the-art models for classification tasks after dimensionality reduction.

InfoPrompt: Information-Theoretic Soft Prompt Tuning for Natural Language Understanding

Soft prompt tuning achieves superior performances across a wide range of few-shot tasks. However, the performances of prompt tuning can be highly sensitive to the initialization of the prompts. We also empirically observe that conventional prompt tuning methods cannot encode and learn sufficient task-relevant information from prompt tokens. In this work, we develop an information-theoretic framework that formulates soft prompt tuning as maximizing mutual information between prompts and other model parameters (or encoded representations). This novel view helps us to develop a more efficient, accurate and robust soft prompt tuning method InfoPrompt. With this framework, we develop two novel mutual information based loss functions, to (i) discover proper prompt initialization for the downstream tasks and learn sufficient task-relevant information from prompt tokens and (ii) encourage the output representation from the pretrained language model to be more aware of the task-relevant information captured in the learnt prompt. Extensive experiments validate that InfoPrompt can significantly accelerate the convergence of the prompt tuning and outperform traditional prompt tuning methods. Finally, we provide a formal theoretical result for showing to show that gradient descent type algorithm can be used to train our mutual information loss.