Controlled generation with pre-trained Diffusion and Flow Matching models has vast applications. One strategy for guiding ODE-based generative models is through optimizing a target loss $R(x_1)$ while staying close to the prior distribution. Along this line, some recent work showed the effectiveness of guiding flow model by differentiating through its ODE sampling process. Despite the superior performance, the theoretical understanding of this line of methods is still preliminary, leaving space for algorithm improvement. Moreover, existing methods predominately focus on Euclidean data manifold, and there is a compelling need for guided flow methods on complex geometries such as SO(3), which prevails in high-stake scientific applications like protein design. We present OC-Flow, a general and theoretically grounded training-free framework for guided flow matching using optimal control. Building upon advances in optimal control theory, we develop effective and practical algorithms for solving optimal control in guided ODE-based generation and provide a systematic theoretical analysis of the convergence guarantee in both Euclidean and SO(3). We show that existing backprop-through-ODE methods can be interpreted as special cases of Euclidean OC-Flow. OC-Flow achieved superior performance in extensive experiments on text-guided image manipulation, conditional molecule generation, and all-atom peptide design.

Generative models for structure-based drug design (SBDD) have shown promising results in recent years. Existing works mainly focus on how to generate molecules with higher binding affinity, ignoring the feasibility prerequisites for generated 3D poses and resulting in false positives. We conduct thorough studies on key factors of ill-conformational problems when applying autoregressive methods and diffusion to SBDD, including mode collapse and hybrid continuous-discrete space. In this paper, we introduce MolCRAFT, the first SBDD model that operates in the continuous parameter space, together with a novel noise reduced sampling strategy. Empirical results show that our model consistently achieves superior performance in binding affinity with more stable 3D structure, demonstrating our ability to accurately model interatomic interactions. To our best knowledge, MolCRAFT is the first to achieve reference-level Vina Scores (-6.59 kcal/mol) with comparable molecular size, outperforming other strong baselines by a wide margin (-0.84 kcal/mol). Code is available at https://github.com/AlgoMole/MolCRAFT.

Click-through rate (CTR) prediction has become increasingly indispensable for various Internet applications. Traditional CTR models convert the multi-field categorical data into ID features via one-hot encoding, and extract the collaborative signals among features. Such a paradigm suffers from the problem of semantic information loss. Another line of research explores the potential of pretrained language models (PLMs) for CTR prediction by converting input data into textual sentences through hard prompt templates. Although semantic signals are preserved, they generally fail to capture the collaborative information (e.g., feature interactions, pure ID features), not to mention the unacceptable inference overhead brought by the huge model size. In this paper, we aim to model both the semantic knowledge and collaborative knowledge for accurate CTR estimation, and meanwhile address the inference inefficiency issue. To benefit from both worlds and close their gaps, we propose a novel model-agnostic framework (i.e., ClickPrompt), where we incorporate CTR models to generate interaction-aware soft prompts for PLMs. We design a prompt-augmented masked language modeling (PA-MLM) pretraining task, where PLM has to recover the masked tokens based on the language context, as well as the soft prompts generated by CTR model. The collaborative and semantic knowledge from ID and textual features would be explicitly aligned and interacted via the prompt interface. Then, we can either tune the CTR model with PLM for superior performance, or solely tune the CTR model without PLM for inference efficiency. Experiments on four real-world datasets validate the effectiveness of ClickPrompt compared with existing baselines.

With the widespread application of online advertising systems, click-through rate (CTR) prediction has received more and more attention and research. The most prominent features of CTR prediction are its multi-field categorical data format, and vast and daily-growing data volume (e.g., billions of user click logs). The large capacity of neural models helps digest such massive amounts of data under the supervised learning paradigm, yet they fail to utilize the substantial data to its full potential, since click signals are not sufficient enough for the model to learn capable representations of features and instances. The self-supervised learning paradigm provides a more promising pretrain-finetune solution to better exploit the large amount of user click logs and learn more robust and effective representations. However, current works on this line are still preliminary and rudimentary, leaving self-supervised learning for CTR prediction still an open question. To this end, we propose a Model-agnostic Pretraining (MAP) framework that applies feature corruption and recovery on multi-field categorical data, and more specifically, we derive two practical algorithms: masked feature prediction (MFP) and replaced feature detection (RFD). MFP digs into feature interactions within each instance through masking and predicting a small portion of input features, and we also introduce Noise Contrastive Estimation (NCE) to handle large feature spaces. RFD further turns MFP into a binary classification mode through replacing and detecting changes in input features, making it even simpler and more effective for CTR pretraining. Our extensive experiments on two real-world million-level datasets (i.e., Avazu, Criteo) demonstrate the advantages of these two methods over several strong baselines, and achieve new state-of-the-art in terms of both performance and efficiency for CTR prediction.

Diabetes prediction is an important data science application in the social healthcare domain. There exist two main challenges in the diabetes prediction task: data heterogeneity since demographic and metabolic data are of different types, data insufficiency since the number of diabetes cases in a single medical center is usually limited. To tackle the above challenges, we employ gradient boosting decision trees (GBDT) to handle data heterogeneity and introduce multi-task learning (MTL) to solve data insufficiency. To this end, Task-wise Split Gradient Boosting Trees (TSGB) is proposed for the multi-center diabetes prediction task. Specifically, we firstly introduce task gain to evaluate each task separately during tree construction, with a theoretical analysis of GBDT's learning objective. Secondly, we reveal a problem when directly applying GBDT in MTL, i.e., the negative task gain problem. Finally, we propose a novel split method for GBDT in MTL based on the task gain statistics, named task-wise split, as an alternative to standard feature-wise split to overcome the mentioned negative task gain problem. Extensive experiments on a large-scale real-world diabetes dataset and a commonly used benchmark dataset demonstrate TSGB achieves superior performance against several state-of-the-art methods. Detailed case studies further support our analysis of negative task gain problems and provide insightful findings. The proposed TSGB method has been deployed as an online diabetes risk assessment software for early diagnosis.

Haoyang Wen, Yanru Qu, Heng Ji, Qiang Ning, Jiawei Han, Avi Sil, Hanghang Tong, Dan Roth. Proceedings of the 2021 Conference of the North American Chapter of the Association for Computational Linguistics: Human Language Technologies. 2021.

While neural sequence learning methods have made significant progress in single-document summarization (SDS), they produce unsatisfactory results on multi-document summarization (MDS).We observe two major challenges when adapting SDS advances to MDS: (1) MDS involves larger search space and yet more limited training data, setting obstacles for neural methods to learn adequate representations; (2) MDS needs to resolve higher information redundancy among the source documents, which SDS methods are less effective to handle.To close the gap, we present RL-MMR, Maximal Margin Relevance-guided Reinforcement Learning for MDS, which unifies advanced neural SDS methods and statistical measures used in classical MDS.RL-MMR casts MMR guidance on fewer promising candidates, which restrains the search space and thus leads to better representation learning.Additionally, the explicit redundancy measure in MMR helps the neural representation of the summary to better capture redundancy.Extensive experiments demonstrate that RL-MMR achieves state-of-the-art performance on benchmark MDS datasets.In particular, we show the benefits of incorporating MMR into end-to-end learning when adapting SDS to MDS in terms of both learning effectiveness and efficiency. 1

Text-based question answering (TBQA) has been studied extensively in recent years.Most existing approaches focus on finding the answer to a question within a single paragraph.However, many difficult questions require multiple supporting evidence from scattered text across two or more documents.In this paper, we propose the Dynamically Fused Graph Network (DFGN), a novel method to answer those questions requiring multiple scattered evidence and reasoning over them.Inspired by human's step-by-step reasoning behavior, DFGN includes a dynamic fusion layer that starts from the entities mentioned in the given query, explores along the entity graph dynamically built from the text, and gradually finds relevant supporting entities from the given documents.We evaluate DFGN on HotpotQA, a public TBQA dataset requiring multi-hop reasoning.DFGN achieves competitive results on the public board.Furthermore, our analysis shows DFGN could produce interpretable reasoning chains.

In graphs with rich texts, incorporating textual information with structural information would benefit constructing expressive graph embeddings. Among various graph embedding models, random walk (RW)-based is one of the most popular and successful groups. However, it is challenged by two issues when applied on graphs with rich texts: (i) sampling efficiency: deriving from the training objective of RW-based models (e.g., DeepWalk and node2vec), we show that RW-based models are likely to generate large amounts of redundant training samples due to three main drawbacks. (ii) text utilization: these models have difficulty in dealing with zero-shot scenarios where graph embedding models have to infer graph structures directly from texts. To solve these problems, we propose a novel framework, namely Text-driven Graph Embedding with Pairs Sampling (TGE-PS). TGE-PS uses Pairs Sampling (PS) to improve the sampling strategy of RW, being able to reduce ~ 99% training samples while preserving competitive performance. TGE-PS uses Text-driven Graph Embedding (TGE), an inductive graph embedding approach, to generate node embeddings from texts. Since each node contains rich texts, TGE is able to generate high-quality embeddings and provide reasonable predictions on existence of links to unseen nodes. We evaluate TGE-PS on several real-world datasets, and experiment results demonstrate that TGE-PS produces state-of-the-art results on both traditional and zero-shot link prediction tasks.

User response prediction is a crucial component for personalized information retrieval and filtering scenarios, such as recommender system and web search. The data in user response prediction is mostly in a multi-field categorical format and transformed into sparse representations via one-hot encoding. Due to the sparsity problems in representation and optimization, most research focuses on feature engineering and shallow modeling. Recently, deep neural networks have attracted research attention on such a problem for their high capacity and end-to-end training scheme. In this article, we study user response prediction in the scenario of click prediction. We first analyze a coupled gradient issue in latent vector-based models and propose kernel product to learn field-aware feature interactions. Then, we discuss an insensitive gradient issue in DNN-based models and propose Product-based Neural Network, which adopts a feature extractor to explore feature interactions. Generalizing the kernel product to a net-in-net architecture, we further propose Product-network in Network (PIN), which can generalize previous models. Extensive experiments on four industrial datasets and one contest dataset demonstrate that our models consistently outperform eight baselines on both area under curve and log loss. Besides, PIN makes great click-through rate improvement (relatively 34.67%) in online A/B test.

Domain adaptation aims at generalizing a high-performance learner on a target domain via utilizing the knowledge distilled from a source domain which has a different but related data distribution. One solution to domain adaptation is to learn domain invariant feature representations while the learned representations should also be discriminative in prediction. To learn such representations, domain adaptation frameworks usually include a domain invariant representation learning approach to measure and reduce the domain discrepancy, as well as a discriminator for classification. Inspired by Wasserstein GAN, in this paper we propose a novel approach to learn domain invariant feature representations, namely Wasserstein Distance Guided Representation Learning (WDGRL). WDGRL utilizes a neural network, denoted by the domain critic, to estimate empirical Wasserstein distance between the source and target samples and optimizes the feature extractor network to minimize the estimated Wasserstein distance in an adversarial manner. The theoretical advantages of Wasserstein distance for domain adaptation lie in its gradient property and promising generalization bound. Empirical studies on common sentiment and image classification adaptation datasets demonstrate that our proposed WDGRL outperforms the state-of-the-art domain invariant representation learning approaches.

Zhenghui Wang, Yanru Qu, Liheng Chen, Jian Shen, Weinan Zhang, Shaodian Zhang, Yimei Gao, Gen Gu, Ken Chen, Yong Yu. Proceedings of the 2018 Conference of the North American Chapter of the Association for Computational Linguistics: Human Language Technologies, Volume 1 (Long Papers). 2018.

Predicting user responses, such as clicks and conversions, is of great importance and has found its usage inmany Web applications including recommender systems, websearch and online advertising. The data in those applicationsis mostly categorical and contains multiple fields, a typicalrepresentation is to transform it into a high-dimensional sparsebinary feature representation via one-hot encoding. Facing withthe extreme sparsity, traditional models may limit their capacityof mining shallow patterns from the data, i.e. low-order featurecombinations. Deep models like deep neural networks, on theother hand, cannot be directly applied for the high-dimensionalinput because of the huge feature space. In this paper, we proposea Product-based Neural Networks (PNN) with an embeddinglayer to learn a distributed representation of the categorical data, a product layer to capture interactive patterns between interfieldcategories, and further fully connected layers to explorehigh-order feature interactions. Our experimental results on twolarge-scale real-world ad click datasets demonstrate that PNNsconsistently outperform the state-of-the-art models on various metrics.