Wentao Guo

Yucheng Lu, Wentao Guo, Christopher De Sa

Random reshuffling, which randomly permutes the dataset each epoch, is widely adopted in model training because it yields faster convergence than with-replacement sampling. Recent studies indicate greedily chosen data orderings can further speed up convergence empirically, at the cost of using more computation and memory. However, greedy ordering lacks theoretical justification and has limited utility due to its non-trivial memory and computation overhead. In this paper, we first formulate an example-ordering framework named herding and answer affirmatively that SGD with herding converges at the rate $O(T^{-2/3})$ on smooth, non-convex objectives, faster than the $O(n^{1/3}T^{-2/3})$ obtained by random reshuffling, where $n$ denotes the number of data points and $T$ denotes the total number of iterations. To reduce the memory overhead, we leverage discrepancy minimization theory to propose an online Gradient Balancing algorithm (GraB) that enjoys the same rate as herding, while reducing the memory usage from $O(nd)$ to just $O(d)$ and computation from $O(n^2)$ to $O(n)$, where $d$ denotes the model dimension. We show empirically on applications including MNIST, CIFAR10, WikiText and GLUE that GraB can outperform random reshuffling in terms of both training and validation performance, and even outperform state-of-the-art greedy ordering while reducing memory usage over $100\times$.

Bohan Lyu, Yucheng Yang, Siqiao Huang et al.

Modern AI progress has been driven by ML methods that are generalizable across settings and scalable to larger regimes. As large language models demonstrate advanced capabilities in reasoning, coding, and engineering tasks, it is increasingly important to understand whether they can discover such methods rather than only apply existing ones. We introduce MLS-Bench, a benchmark for evaluating whether AI systems can invent generalizable and scalable ML methods. MLS-Bench contains 140 tasks across 12 domains, each requiring an agent to improve one targeted component of an ML system or algorithm and demonstrate that the improvement generalizes across controlled settings and scales. We find that current agents remain far from reliably surpassing human-designed methods, and that engineering-style tuning is easier for them than genuine method invention. We further study the effects of test-time scaling, adaptive compute allocation, and context provision on agents' discovery performance, together with case studies of their behavior. Our analyses suggest that the bottleneck is not only in proposing new methods, but also in the scientific insight needed to plan, validate, and scale claims about them. More search, compute, or context alone does not remove this bottleneck. We build and maintain a community platform for cumulative and comparable iteration, and release the data and code at https://mls-bench.com.

Lin Yao, Wentao Guo, Zhen Wang et al.

Single-step retrosynthesis (SSR) in organic chemistry is increasingly benefiting from deep learning (DL) techniques in computer-aided synthesis design. While template-free DL models are flexible and promising for retrosynthesis prediction, they often ignore vital 2D molecular information and struggle with atom alignment for node generation, resulting in lower performance compared to the template-based and semi-template-based methods. To address these issues, we introduce Node-Aligned Graph-to-Graph (NAG2G), a transformer-based template-free DL model. NAG2G combines 2D molecular graphs and 3D conformations to retain comprehensive molecular details and incorporates product-reactant atom mapping through node alignment which determines the order of the node-by-node graph outputs process in an auto-regressive manner. Through rigorous benchmarking and detailed case studies, we have demonstrated that NAG2G stands out with its remarkable predictive accuracy on the expansive datasets of USPTO-50k and USPTO-FULL. Moreover, the model's practical utility is underscored by its successful prediction of synthesis pathways for multiple drug candidate molecules. This not only proves NAG2G's robustness but also its potential to revolutionize the prediction of complex chemical synthesis processes for future synthetic route design tasks.

A. Feder Cooper, Wentao Guo, Khiem Pham et al.

Recent research on online Gradient Balancing (GraB) has revealed that there exist permutation-based example orderings for SGD that are guaranteed to outperform random reshuffling (RR). Whereas RR arbitrarily permutes training examples, GraB leverages stale gradients from prior epochs to order examples -- achieving a provably faster convergence rate than RR. However, GraB is limited by design: while it demonstrates an impressive ability to scale-up training on centralized data, it does not naturally extend to modern distributed ML workloads. We therefore propose Coordinated Distributed GraB (CD-GraB), which uses insights from prior work on kernel thinning to translate the benefits of provably faster permutation-based example ordering to distributed settings. With negligible overhead, CD-GraB exhibits a linear speedup in convergence rate over centralized GraB and outperforms distributed RR on a variety of benchmark tasks.

Shang Xiang, Lin Yao, Zhen Wang et al.

The field of computer-aided synthesis planning (CASP) has seen rapid advancements in recent years, achieving significant progress across various algorithmic benchmarks. However, chemists often encounter numerous infeasible reactions when using CASP in practice. This article delves into common errors associated with CASP and introduces a product prediction model aimed at enhancing the accuracy of single-step models. While the product prediction model reduces the number of single-step reactions, it integrates multiple single-step models to maintain the overall reaction count and increase reaction diversity. Based on manual analysis and large-scale testing, the product prediction model, combined with the multi-model ensemble approach, has been proven to offer higher feasibility and greater diversity.

Wentao Guo, Andrew Wang, Bradon Thymes et al.

We introduce the problem of ranking with slot constraints, which can be used to model a wide range of application problems -- from college admission with limited slots for different majors, to composing a stratified cohort of eligible participants in a medical trial. We show that the conventional Probability Ranking Principle (PRP) can be highly sub-optimal for slot-constrained ranking problems, and we devise a new ranking algorithm, called MatchRank. The goal of MatchRank is to produce rankings that maximize the number of filled slots if candidates are evaluated by a human decision maker in the order of the ranking. In this way, MatchRank generalizes the PRP, and it subsumes the PRP as a special case when there are no slot constraints. Our theoretical analysis shows that MatchRank has a strong approximation guarantee without any independence assumptions between slots or candidates. Furthermore, we show how MatchRank can be implemented efficiently. Beyond the theoretical guarantees, empirical evaluations show that MatchRank can provide substantial improvements over a range of synthetic and real-world tasks.

Jianan Canal Li, Yimeng Zeng, Wentao Guo

We propose cKAM, cyclical Kernel Adaptive Metropolis, which incorporates a cyclical stepsize scheme to allow control for exploration and sampling. We show that on a crafted bimodal distribution, existing Adaptive Metropolis type algorithms would fail to converge to the true posterior distribution. We point out that this is because adaptive samplers estimates the local/global covariance structure using past history of the chain, which will lead to adaptive algorithms be trapped in a local mode. We demonstrate that cKAM encourages exploration of the posterior distribution and allows the sampler to escape from a local mode, while maintaining the high performance of adaptive methods.

Wentao Guo, Charlie Ruan, Claire Zhou

Photo Rater is a computer vision project that uses neural networks to help photographers select the best photo among those that are taken based on the same scene. This process is usually referred to as "culling" in photography, and it can be tedious and time-consuming if done manually. Photo Rater utilizes three separate neural networks to complete such a task: one for general image quality assessment, one for classifying whether the photo is blurry (either due to unsteady hands or out-of-focusness), and one for assessing general aesthetics (including the composition of the photo, among others). After feeding the image through each neural network, Photo Rater outputs a final score for each image, ranking them based on this score and presenting it to the user.

Fanmeng Wang, Wentao Guo, Minjie Cheng et al.

Polymers are high-molecular-weight compounds constructed by the covalent bonding of numerous identical or similar monomers so that their 3D structures are complex yet exhibit unignorable regularity. Typically, the properties of a polymer, such as plasticity, conductivity, bio-compatibility, and so on, are highly correlated with its 3D structure. However, existing polymer property prediction methods heavily rely on the information learned from polymer SMILES sequences (P-SMILES strings) while ignoring crucial 3D structural information, resulting in sub-optimal performance. In this work, we propose MMPolymer, a novel multimodal multitask pretraining framework incorporating polymer 1D sequential and 3D structural information to encourage downstream polymer property prediction tasks. Besides, considering the scarcity of polymer 3D data, we further introduce the "Star Substitution" strategy to extract 3D structural information effectively. During pretraining, in addition to predicting masked tokens and recovering clear 3D coordinates, MMPolymer achieves the cross-modal alignment of latent representations. Then we further fine-tune the pretrained MMPolymer for downstream polymer property prediction tasks in the supervised learning paradigm. Experiments show that MMPolymer achieves state-of-the-art performance in downstream property prediction tasks. Moreover, given the pretrained MMPolymer, utilizing merely a single modality in the fine-tuning phase can also outperform existing methods, showcasing the exceptional capability of MMPolymer in polymer feature extraction and utilization.