Michael Sun

Mehrad Moradshahi, Tianhao Shen, Kalika Bali et al. · stanford

Task-oriented dialogue research has mainly focused on a few popular languages like English and Chinese, due to the high dataset creation cost for a new language. To reduce the cost, we apply manual editing to automatically translated data. We create a new multilingual benchmark, X-RiSAWOZ, by translating the Chinese RiSAWOZ to 4 languages: English, French, Hindi, Korean; and a code-mixed English-Hindi language. X-RiSAWOZ has more than 18,000 human-verified dialogue utterances for each language, and unlike most multilingual prior work, is an end-to-end dataset for building fully-functioning agents. The many difficulties we encountered in creating X-RiSAWOZ led us to develop a toolset to accelerate the post-editing of a new language dataset after translation. This toolset improves machine translation with a hybrid entity alignment technique that combines neural with dictionary-based methods, along with many automated and semi-automated validation checks. We establish strong baselines for X-RiSAWOZ by training dialogue agents in the zero- and few-shot settings where limited gold data is available in the target language. Our results suggest that our translation and post-editing methodology and toolset can be used to create new high-quality multilingual dialogue agents cost-effectively. Our dataset, code, and toolkit are released open-source.

Michael Sun, Alston Lo, Minghao Guo et al.

Designing synthetically accessible molecules and recommending analogs to unsynthesizable molecules are important problems for accelerating molecular discovery. We reconceptualize both problems using ideas from program synthesis. Drawing inspiration from syntax-guided synthesis approaches, we decouple the syntactic skeleton from the semantics of a synthetic tree to create a bilevel framework for reasoning about the combinatorial space of synthesis pathways. Given a molecule we aim to generate analogs for, we iteratively refine its skeletal characteristics via Markov Chain Monte Carlo simulations over the space of syntactic skeletons. Given a black-box oracle to optimize, we formulate a joint design space over syntactic templates and molecular descriptors and introduce evolutionary algorithms that optimize both syntactic and semantic dimensions synergistically. Our key insight is that once the syntactic skeleton is set, we can amortize over the search complexity of deriving the program's semantics by training policies to fully utilize the fixed horizon Markov Decision Process imposed by the syntactic template. We demonstrate performance advantages of our bilevel framework for synthesizable analog generation and synthesizable molecule design. Notably, our approach offers the user explicit control over the resources required to perform synthesis and biases the design space towards simpler solutions, making it particularly promising for autonomous synthesis platforms. Code is at https://github.com/shiningsunnyday/SynthesisNet.

Michael Sun, Ananya Kumar, Divyam Madaan et al.

We consider the continual representation learning setting: sequentially pretrain a model $M'$ on tasks $T_1, \ldots, T_T$, and then adapt $M'$ on a small amount of data from each task $T_i$ to check if it has forgotten information from old tasks. Under a kNN adaptation protocol, prior work shows that continual learning methods improve forgetting over naive training (SGD). In reality, practitioners do not use kNN classifiers -- they use the adaptation method that works best (e.g., fine-tuning) -- here, we find that strong continual learning baselines do worse than naive training. Interestingly, we find that a method from the transfer learning community (LP-FT) outperforms naive training and the other continual learning methods. Even with standard kNN evaluation protocols, LP-FT performs comparably with strong continual learning methods (while being simpler and requiring less memory) on three standard benchmarks: sequential CIFAR-10, CIFAR-100, and TinyImageNet. LP-FT also reduces forgetting in a real world satellite remote sensing dataset (FMoW), and a variant of LP-FT gets state-of-the-art accuracies on an NLP continual learning benchmark.

Michael Sun, Weize Yuan, Gang Liu et al.

Protein structure is central to biological function, and enabling multimodal protein models requires joint reasoning over sequence, structure, and function. A key barrier is the lack of principled protein structure tokenizers (PSTs): existing approaches fix token size or rely on continuous vector codebooks, limiting interpretability, multi-scale control, and transfer across architectures. We introduce GeoBPE, a geometry-grounded PST that transforms continuous, noisy, multi-scale backbone conformations into discrete ``sentences'' of geometry while enforcing global constraints. Analogous to byte-pair encoding, GeoBPE generates a hierarchical vocabulary of geometric primitives by iteratively (i) clustering Geo-Pair occurrences with k-medoids to yield a resolution-controllable vocabulary; (ii) quantizing each Geo-Pair to its closest medoid prototype; and (iii) reducing drift through differentiable inverse kinematics that optimizes boundary glue angles under an $\mathrm{SE}(3)$ end-frame loss. GeoBPE offers compression ($>$10x reduction in bits-per-residue at similar distortion rate), data efficiency ($>$10x less training data), and generalization (maintains test/train distortion ratio of $1.0-1.1$). It is architecture-agnostic: (a) its hierarchical vocabulary provides a strong inductive bias for coarsening residue-level embeddings from large PLMs into motif- and protein-level representations, consistently outperforming leading PSTs across $12$ tasks and $24$ test splits; (b) paired with a transformer, GeoBPE supports unconditional backbone generation via language modeling; and (c) tokens align with CATH functional families and support expert-interpretable case studies, offering functional meaning absent in prior PSTs. Code is available at https://github.com/shiningsunnyday/PT-BPE/.

Michael Sun, Weize Yuan, Gang Liu et al.

Recent data-efficient molecular generation approaches exploit graph grammars to introduce interpretability into the generative models. However, grammar learning therein relies on expert annotation or unreliable heuristics for algorithmic inference. We propose Foundation Molecular Grammar (FMG), which leverages multi-modal foundation models (MMFMs) to induce an interpretable molecular language. By exploiting the chemical knowledge of an MMFM, FMG renders molecules as images, describes them as text, and aligns information across modalities using prompt learning. FMG can be used as a drop-in replacement for the prior grammar learning approaches in molecular generation and property prediction. We show that FMG not only excels in synthesizability, diversity, and data efficiency but also offers built-in chemical interpretability for automated molecular discovery workflows. Code is available at https://github.com/shiningsunnyday/induction.

Gang Liu, Jie Chen, Yihan Zhu et al.

In-context learning allows large models to adapt to new tasks from a few demonstrations, but it has shown limited success in molecular design. Existing databases such as ChEMBL contain molecular properties spanning millions of biological assays, yet labeled data for each property remain scarce. To address this limitation, we introduce demonstration-conditioned diffusion models (DemoDiff), which define task contexts using a small set of molecule-score examples instead of text descriptions. These demonstrations guide a denoising Transformer to generate molecules aligned with target properties. For scalable pretraining, we develop a new molecular tokenizer with Node Pair Encoding that represents molecules at the motif level, requiring 5.5$\times$ fewer nodes. We curate a dataset containing millions of context tasks from multiple sources covering both drugs and materials, and pretrain a 0.7-billion-parameter model on it. Across 33 design tasks in six categories, DemoDiff matches or surpasses language models 100-1000$\times$ larger and achieves an average rank of 3.63 compared to 5.25-10.20 for domain-specific approaches. These results position DemoDiff as a molecular foundation model for in-context molecular design. Our code is available at https://github.com/liugangcode/DemoDiff.

Michael Sun, Orion Foo, Gang Liu et al.

Directed acyclic graphs (DAGs) are a class of graphs commonly used in practice, with examples that include electronic circuits, Bayesian networks, and neural architectures. While many effective encoders exist for DAGs, it remains challenging to decode them in a principled manner, because the nodes of a DAG can have many different topological orders. In this work, we propose a grammar-based approach to constructing a principled, compact and equivalent sequential representation of a DAG. Specifically, we view a graph as derivations over an unambiguous grammar, where the DAG corresponds to a unique sequence of production rules. Equivalently, the procedure to construct such a description can be viewed as a lossless compression of the data. Such a representation has many uses, including building a generative model for graph generation, learning a latent space for property prediction, and leveraging the sequence representational continuity for Bayesian Optimization over structured data. Code is available at https://github.com/shiningsunnyday/induction.

Michael Sun, Peter Chatain

In recent years, neural networks (NNs) have made giant leaps in a wide variety of domains. NNs are often referred to as black box algorithms due to how little we can explain their empirical success. Our foundational research seeks to explain why neural networks generalize. A recent advancement derived a mutual information measure for explaining the performance of deep NNs through a sequence of increasingly complex functions. We show deep NNs learn a series of boosted classifiers whose generalization is popularly attributed to self-averaging over an increasing number of interpolating sub-classifiers. To our knowledge, we are the first authors to establish the connection between generalization in boosted classifiers and generalization in deep NNs. Our experimental evidence and theoretical analysis suggest NNs trained with dropout exhibit similar self-averaging behavior over interpolating sub-classifiers as cited in popular explanations for the post-interpolation generalization phenomenon in boosting.

Michael Sun, Minghao Guo, Weize Yuan et al.

Recent research in molecular discovery has primarily been devoted to small, drug-like molecules, leaving many similarly important applications in material design without adequate technology. These applications often rely on more complex molecular structures with fewer examples that are carefully designed using known substructures. We propose a data-efficient and interpretable model for representing and reasoning over such molecules in terms of graph grammars that explicitly describe the hierarchical design space featuring motifs to be the design basis. We present a novel representation in the form of random walks over the design space, which facilitates both molecule generation and property prediction. We demonstrate clear advantages over existing methods in terms of performance, efficiency, and synthesizability of predicted molecules, and we provide detailed insights into the method's chemical interpretability.

Lianhao Zhou, Hongyi Ling, Cong Fu et al.

Computing has long served as a cornerstone of scientific discovery. Recently, a paradigm shift has emerged with the rise of large language models (LLMs), introducing autonomous systems, referred to as agents, that accelerate discovery across varying levels of autonomy. These language agents provide a flexible and versatile framework that orchestrates interactions with human scientists, natural language, computer language and code, and physics. This paper presents our view and vision of LLM-based scientific agents and their growing role in transforming the scientific discovery lifecycle, from hypothesis discovery, experimental design and execution, to result analysis and refinement. We critically examine current methodologies, emphasizing key innovations, practical achievements, and outstanding limitations. Additionally, we identify open research challenges and outline promising directions for building more robust, generalizable, and adaptive scientific agents. Our analysis highlights the transformative potential of autonomous agents to accelerate scientific discovery across diverse domains.

Michael Sun, Tai Vu, Andrew Wang

Recommender systems for niche and dynamic communities face persistent challenges from data sparsity, cold start users and items, and privacy constraints. Traditional collaborative filtering and content-based approaches underperform in these settings, either requiring invasive user data or failing when preference histories are absent. We present DeepNaniNet, a deep neural recommendation framework that addresses these challenges through an inductive graph-based architecture combining user-item interactions, item-item relations, and rich textual review embeddings derived from BERT. Our design enables cold start recommendations without profile mining, using a novel "content basket" user representation and an autoencoder-based generalization strategy for unseen users. We introduce AnimeULike, a new dataset of 10,000 anime titles and 13,000 users, to evaluate performance in realistic scenarios with high proportions of guest or low-activity users. DeepNaniNet achieves state-of-the-art cold start results on the CiteULike benchmark, matches DropoutNet in user recall without performance degradation for out-of-matrix users, and outperforms Weighted Matrix Factorization (WMF) and DropoutNet on AnimeULike warm start by up to 7x and 1.5x in Recall@100, respectively. Our findings demonstrate that DeepNaniNet delivers high-quality, privacy-preserving recommendations in data-sparse, cold start-heavy environments while effectively integrating heterogeneous content sources.

Anh Pham, Mihir Thalanki, Michael Sun et al.

Large language models often lose previously aligned safety behaviors when fine-tuned on benign data, a phenomenon known as catastrophic forgetting. Prior work shows that adding random safety examples can mitigate this effect, but it remains unclear which examples are most effective. We propose a behavior-aware sampling framework that selects safety examples based on two complementary factors: instruction-response behavior (e.g., refusal versus compliance) and semantic diversity across harm categories. Systematic evaluation shows that this approach substantially reduces harmful outputs while maintaining helpfulness, achieving up to a 41% reduction in harmfulness with only 0.5% additional training data. These results highlight how targeted data selection can improve the safety and efficiency of fine-tuning at scale.

Zonghai Yao, Michael Sun, Won Seok Jang et al.

Discharge communication is a critical yet underexplored component of patient care, where the goal shifts from diagnosis to education. While recent large language model (LLM) benchmarks emphasize in-visit diagnostic reasoning, they fail to evaluate models' ability to support patients after the visit. We introduce DischargeSim, a novel benchmark that evaluates LLMs on their ability to act as personalized discharge educators. DischargeSim simulates post-visit, multi-turn conversations between LLM-driven DoctorAgents and PatientAgents with diverse psychosocial profiles (e.g., health literacy, education, emotion). Interactions are structured across six clinically grounded discharge topics and assessed along three axes: (1) dialogue quality via automatic and LLM-as-judge evaluation, (2) personalized document generation including free-text summaries and structured AHRQ checklists, and (3) patient comprehension through a downstream multiple-choice exam. Experiments across 18 LLMs reveal significant gaps in discharge education capability, with performance varying widely across patient profiles. Notably, model size does not always yield better education outcomes, highlighting trade-offs in strategy use and content prioritization. DischargeSim offers a first step toward benchmarking LLMs in post-visit clinical education and promoting equitable, personalized patient support.

Kevin Tirta Wijaya, Michael Sun, Minghao Guo et al.

Accurate prediction of continuous properties is essential to many scientific and engineering tasks. Although deep-learning regressors excel with abundant labels, their accuracy deteriorates in data-scarce regimes. We introduce RankRefine, a model-agnostic, plug-and-play post hoc method that refines regression with expert knowledge coming from pairwise rankings. Given a query item and a small reference set with known properties, RankRefine combines the base regressor's output with a rank-based estimate via inverse variance weighting, requiring no retraining. In molecular property prediction task, RankRefine achieves up to 10% relative reduction in mean absolute error using only 20 pairwise comparisons obtained through a general-purpose large language model (LLM) with no finetuning. As rankings provided by human experts or general-purpose LLMs are sufficient for improving regression across diverse domains, RankRefine offers practicality and broad applicability, especially in low-data settings.

Kevin Tirta Wijaya, Minghao Guo, Michael Sun et al.

Molecular deep learning models have achieved remarkable success in property prediction, but they often require large amounts of labeled data. The challenge is that, in real-world applications, labels are extremely scarce, as obtaining them through laboratory experimentation is both expensive and time-consuming. In this work, we introduce MoleVers, a versatile pretrained molecular model designed for various types of molecular property prediction in the wild, i.e., where experimentally-validated labels are scarce. MoleVers employs a two-stage pretraining strategy. In the first stage, it learns molecular representations from unlabeled data through masked atom prediction and extreme denoising, a novel task enabled by our newly introduced branching encoder architecture and dynamic noise scale sampling. In the second stage, the model refines these representations through predictions of auxiliary properties derived from computational methods, such as the density functional theory or large language models. Evaluation on 22 small, experimentally-validated datasets demonstrates that MoleVers achieves state-of-the-art performance, highlighting the effectiveness of its two-stage framework in producing generalizable molecular representations for diverse downstream properties.

Michael Sun, Kaili Huang, Mehrad Moradshahi

While the English virtual assistants have achieved exciting performance with an enormous amount of training resources, the needs of non-English-speakers have not been satisfied well. Up to Dec 2021, Alexa, one of the most popular smart speakers around the world, is able to support 9 different languages [1], while there are thousands of languages in the world, 91 of which are spoken by more than 10 million people according to statistics published in 2019 [2]. However, training a virtual assistant in other languages than English is often more difficult, especially for those low-resource languages. The lack of high-quality training data restricts the performance of models, resulting in poor user satisfaction. Therefore, we devise an efficient and effective training solution for multilingual task-orientated dialogue systems, using the same dataset generation pipeline and end-to-end dialogue system architecture as BiToD[5], which adopted some key design choices for a minimalistic natural language design where formal dialogue states are used in place of natural language inputs. This reduces the room for error brought by weaker natural language models, and ensures the model can correctly extract the essential slot values needed to perform dialogue state tracking (DST). Our goal is to reduce the amount of natural language encoded at each turn, and the key parameter we investigate is the number of turns (H) to feed as history to model. We first explore the turning point where increasing H begins to yield limiting returns on the overall performance. Then we examine whether the examples a model with small H gets wrong can be categorized in a way for the model to do few-shot finetuning on. Lastly, will explore the limitations of this approach, and whether there is a certain type of examples that this approach will not be able to resolve.

Michael Sun, Robert Tan

We train an agent to compete in the game of Gardner minichess, a downsized variation of chess played on a 5x5 board. We motivated and applied a SOTA actor-critic method Proximal Policy Optimization with Generalized Advantage Estimation. Our initial task centered around training the agent against a random agent. Once we obtained reasonable performance, we then adopted a version of iterative policy improvement adopted by AlphaGo to pit the agent against increasingly stronger versions of itself, and evaluate the resulting performance gain. The final agent achieves a near (.97) perfect win rate against a random agent. We also explore the effects of pretraining the network using a collection of positions obtained via self-play.

Dennis Giese, Kevin Liu, Michael Sun et al.

Near-Field Communication (NFC) is a modern technology for short range communication with a variety of applications ranging from physical access control to contactless payments. These applications are often heralded as being more secure, as they require close physical proximity and do not involve Wi-Fi or mobile networks. However, these systems are still vulnerable to security attacks at the time of transaction, as they require little to no additional authentication from the user's end. In this paper, we propose a method to attack mobile-based NFC payment methods and make payments at locations far away from where the attack occurs. We evaluate our methods on our personal Apple and Google Pay accounts and demonstrate two successful attacks on these NFC payment systems.