Zichao Wang

Zichao Wang, Weili Nie, Zhuoran Qiao et al.

Generating new molecules with specified chemical and biological properties via generative models has emerged as a promising direction for drug discovery. However, existing methods require extensive training/fine-tuning with a large dataset, often unavailable in real-world generation tasks. In this work, we propose a new retrieval-based framework for controllable molecule generation. We use a small set of exemplar molecules, i.e., those that (partially) satisfy the design criteria, to steer the pre-trained generative model towards synthesizing molecules that satisfy the given design criteria. We design a retrieval mechanism that retrieves and fuses the exemplar molecules with the input molecule, which is trained by a new self-supervised objective that predicts the nearest neighbor of the input molecule. We also propose an iterative refinement process to dynamically update the generated molecules and retrieval database for better generalization. Our approach is agnostic to the choice of generative models and requires no task-specific fine-tuning. On various tasks ranging from simple design criteria to a challenging real-world scenario for designing lead compounds that bind to the SARS-CoV-2 main protease, we demonstrate our approach extrapolates well beyond the retrieval database, and achieves better performance and wider applicability than previous methods. Code is available at https://github.com/NVlabs/RetMol.

Zichao Wang, Richard Baraniuk

We study the new problem of automatic question generation (QG) from multi-modal sources containing images and texts, significantly expanding the scope of most of the existing work that focuses exclusively on QG from only textual sources. We propose a simple solution for our new problem, called MultiQG-TI, which enables a text-only question generator to process visual input in addition to textual input. Specifically, we leverage an image-to-text model and an optical character recognition model to obtain the textual description of the image and extract any texts in the image, respectively, and then feed them together with the input texts to the question generator. We only fine-tune the question generator while keeping the other components fixed. On the challenging ScienceQA dataset, we demonstrate that MultiQG-TI significantly outperforms ChatGPT with few-shot prompting, despite having hundred-times less trainable parameters. Additional analyses empirically confirm the necessity of both visual and textual signals for QG and show the impact of various modeling choices.

Nischal Ashok Kumar, Nigel Fernandez, Zichao Wang et al.

Reading comprehension is a crucial skill in many aspects of education, including language learning, cognitive development, and fostering early literacy skills in children. Automated answer-aware reading comprehension question generation has significant potential to scale up learner support in educational activities. One key technical challenge in this setting is that there can be multiple questions, sometimes very different from each other, with the same answer; a trained question generation method may not necessarily know which question human educators would prefer. To address this challenge, we propose 1) a data augmentation method that enriches the training dataset with diverse questions given the same context and answer and 2) an overgenerate-and-rank method to select the best question from a pool of candidates. We evaluate our method on the FairytaleQA dataset, showing a 5% absolute improvement in ROUGE-L over the best existing method. We also demonstrate the effectiveness of our method in generating harder, "implicit" questions, where the answers are not contained in the context as text spans.

Yu Xia, Subhojyoti Mukherjee, Zhouhang Xie et al.

Active Learning (AL) has been a powerful paradigm for improving model efficiency and performance by selecting the most informative data points for labeling and training. In recent active learning frameworks, Large Language Models (LLMs) have been employed not only for selection but also for generating entirely new data instances and providing more cost-effective annotations. Motivated by the increasing importance of high-quality data and efficient model training in the era of LLMs, we present a comprehensive survey on LLM-based Active Learning. We introduce an intuitive taxonomy that categorizes these techniques and discuss the transformative roles LLMs can play in the active learning loop. We further examine the impact of AL on LLM learning paradigms and its applications across various domains. Finally, we identify open challenges and propose future research directions. This survey aims to serve as an up-to-date resource for researchers and practitioners seeking to gain an intuitive understanding of LLM-based AL techniques and deploy them to new applications.

Zhendong Chu, Jian Xie, Shen Wang et al.

Education materials for K-12 students often consist of multiple modalities, such as text and images, posing challenges for models to fully understand nuanced information in these materials. In this paper, we propose a unified language and vision assistant UniEDU designed for various educational applications, including knowledge recommendation, knowledge tracing, time cost prediction, and user answer prediction, all within a single model. Unlike conventional task-specific models, UniEDU offers a unified solution that excels across multiple educational tasks while maintaining strong generalization capabilities. Its adaptability makes it well-suited for real-world deployment in diverse learning environments. Furthermore, UniEDU is optimized for industry-scale deployment by significantly reducing computational overhead-achieving approximately a 300\% increase in efficiency-while maintaining competitive performance with minimal degradation compared to fully fine-tuned models. This work represents a significant step toward creating versatile AI systems tailored to the evolving demands of education.

Mohammad Beigi, Ying Shen, Parshin Shojaee et al.

Despite the remarkable capabilities of large language models, current training paradigms inadvertently foster \textit{sycophancy}, i.e., the tendency of a model to agree with or reinforce user-provided information even when it's factually incorrect. To address this challenge, we introduce \textbf{SMART} (Sycophancy Mitigation through Adaptive Reasoning Trajectories), which reframes sycophancy as a \textit{reasoning optimization problem} rather than an output alignment issue. SMART is a two-stage framework comprising: (1) Uncertainty-Aware Adaptive Monte Carlo Tree Search (UA-MCTS), which dynamically adjusts model exploration based on state-level uncertainty to collect high-quality, diverse reasoning trajectories alongside both stepwise progress and final outcome rewards; and (2) progress-based reinforcement learning, which fine-tunes the model using the collected trajectories and reward signals to reinforce effective reasoning patterns. Through extensive experiments, we show that SMART significantly reduces sycophantic behavior while preserving strong performance on out-of-distribution inputs and maintaining general capabilities. These results underscore the importance of optimizing internal reasoning mechanisms to build more truthful and aligned AI assistants.

Zichao Wang, Andrew S. Lan, Richard G. Baraniuk

We study the problem of generating arithmetic math word problems (MWPs) given a math equation that specifies the mathematical computation and a context that specifies the problem scenario. Existing approaches are prone to generating MWPs that are either mathematically invalid or have unsatisfactory language quality. They also either ignore the context or require manual specification of a problem template, which compromises the diversity of the generated MWPs. In this paper, we develop a novel MWP generation approach that leverages i) pre-trained language models and a context keyword selection model to improve the language quality of the generated MWPs and ii) an equation consistency constraint for math equations to improve the mathematical validity of the generated MWPs. Extensive quantitative and qualitative experiments on three real-world MWP datasets demonstrate the superior performance of our approach compared to various baselines.

Mengxue Zhang, Zichao Wang, Richard Baraniuk et al.

Feedback on student answers and even during intermediate steps in their solutions to open-ended questions is an important element in math education. Such feedback can help students correct their errors and ultimately lead to improved learning outcomes. Most existing approaches for automated student solution analysis and feedback require manually constructing cognitive models and anticipating student errors for each question. This process requires significant human effort and does not scale to most questions used in homework and practices that do not come with this information. In this paper, we analyze students' step-by-step solution processes to equation solving questions in an attempt to scale up error diagnostics and feedback mechanisms developed for a small number of questions to a much larger number of questions. Leveraging a recent math expression encoding method, we represent each math operation applied in solution steps as a transition in the math embedding vector space. We use a dataset that contains student solution steps in the Cognitive Tutor system to learn implicit and explicit representations of math operations. We explore whether these representations can i) identify math operations a student intends to perform in each solution step, regardless of whether they did it correctly or not, and ii) select the appropriate feedback type for incorrect steps. Experimental results show that our learned math operation representations generalize well across different data distributions.

Sina Alemohammad, Randall Balestriero, Zichao Wang et al.

Kernels derived from deep neural networks (DNNs) in the infinite-width regime provide not only high performance in a range of machine learning tasks but also new theoretical insights into DNN training dynamics and generalization. In this paper, we extend the family of kernels associated with recurrent neural networks (RNNs), which were previously derived only for simple RNNs, to more complex architectures including bidirectional RNNs and RNNs with average pooling. We also develop a fast GPU implementation to exploit the full practical potential of the kernels. Though RNNs are typically only applied to time-series data, we demonstrate that classifiers using RNN-based kernels outperform a range of baseline methods on 90 non-time-series datasets from the UCI data repository.

Sina Alemohammad, Hossein Babaei, Randall Balestriero et al.

High dimensionality poses many challenges to the use of data, from visualization and interpretation, to prediction and storage for historical preservation. Techniques abound to reduce the dimensionality of fixed-length sequences, yet these methods rarely generalize to variable-length sequences. To address this gap, we extend existing methods that rely on the use of kernels to variable-length sequences via use of the Recurrent Neural Tangent Kernel (RNTK). Since a deep neural network with ReLu activation is a Max-Affine Spline Operator (MASO), we dub our approach Max-Affine Spline Kernel (MASK). We demonstrate how MASK can be used to extend principal components analysis (PCA) and t-distributed stochastic neighbor embedding (t-SNE) and apply these new algorithms to separate synthetic time series data sampled from second-order differential equations.

Sina Alemohammad, Zichao Wang, Randall Balestriero et al.

The study of deep neural networks (DNNs) in the infinite-width limit, via the so-called neural tangent kernel (NTK) approach, has provided new insights into the dynamics of learning, generalization, and the impact of initialization. One key DNN architecture remains to be kernelized, namely, the recurrent neural network (RNN). In this paper we introduce and study the Recurrent Neural Tangent Kernel (RNTK), which provides new insights into the behavior of overparametrized RNNs. A key property of the RNTK should greatly benefit practitioners is its ability to compare inputs of different length. To this end, we characterize how the RNTK weights different time steps to form its output under different initialization parameters and nonlinearity choices. A synthetic and 56 real-world data experiments demonstrate that the RNTK offers significant performance gains over other kernels, including standard NTKs, across a wide array of data sets.

Weili Nie, Zichao Wang, Ankit B. Patel et al.

Learning interpretable and disentangled representations is a crucial yet challenging task in representation learning. In this work, we focus on semi-supervised disentanglement learning and extend work by Locatello et al. (2019) by introducing another source of supervision that we denote as label replacement. Specifically, during training, we replace the inferred representation associated with a data point with its ground-truth representation whenever it is available. Our extension is theoretically inspired by our proposed general framework of semi-supervised disentanglement learning in the context of VAEs which naturally motivates the supervised terms commonly used in existing semi-supervised VAEs (but not for disentanglement learning). Extensive experiments on synthetic and real datasets demonstrate both quantitatively and qualitatively the ability of our extension to significantly and consistently improve disentanglement with very limited supervision.