Ranking with Slot Constraints

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.

Node-Aligned Graph-to-Graph Generation for Retrosynthesis Prediction

Single-step retrosynthesis is a crucial task in organic chemistry and drug design, requiring the identification of required reactants to synthesize a specific compound. with the advent of computer-aided synthesis planning, there is growing interest in using machine-learning techniques to facilitate the process. Existing template-free machine learning-based models typically utilize transformer structures and represent molecules as ID sequences. However, these methods often face challenges in fully leveraging the extensive topological information of the molecule and aligning atoms between the production and reactants, leading to results that are not as competitive as those of semi-template models. Our proposed method, Node-Aligned Graph-to-Graph (NAG2G), also serves as a transformer-based template-free model but utilizes 2D molecular graphs and 3D conformation information. Furthermore, our approach simplifies the incorporation of production-reactant atom mapping alignment by leveraging node alignment to determine a specific order for node generation and generating molecular graphs in an auto-regressive manner node-by-node. This method ensures that the node generation order coincides with the node order in the input graph, overcoming the difficulty of determining a specific node generation order in an auto-regressive manner. Our extensive benchmarking results demonstrate that the proposed NAG2G can outperform the previous state-of-the-art baselines in various metrics.

Assessing the efficacy of large language models in generating accurate teacher responses

(Tack et al., 2023) organized the shared task hosted by the 18th Workshop on Innovative Use of NLP for Building Educational Applications on generation of teacher language in educational dialogues. Following the structure of the shared task, in this study, we attempt to assess the generative abilities of large language models in providing informative and helpful insights to students, thereby simulating the role of a knowledgeable teacher. To this end, we present an extensive evaluation of several benchmarking generative models, including GPT-4 (few-shot, in-context learning), fine-tuned GPT-2, and fine-tuned DialoGPT. Additionally, to optimize for pedagogical quality, we fine-tuned the Flan-T5 model using reinforcement learning. Our experimental findings on the Teacher-Student Chatroom Corpus subset indicate the efficacy of GPT-4 over other fine-tuned models, measured using BERTScore and DialogRPT. We hypothesize that several dataset characteristics, including sampling, representativeness, and dialog completeness, pose significant challenges to fine-tuning, thus contributing to the poor generalizability of the fine-tuned models. Finally, we note the need for these generative models to be evaluated with a metric that relies not only on dialog coherence and matched language modeling distribution but also on the model's ability to showcase pedagogical skills.

Scale up with Order: Finding Good Data Permutations for Distributed Training

Gradient Balancing (GraB) is a recently proposed technique that finds provably better data permutations when training models with multiple epochs over a finite dataset. It converges at a faster rate than the widely adopted Random Reshuffling, by minimizing the discrepancy of the gradients on adjacently selected examples. However, GraB only operates under critical assumptions such as small batch sizes and centralized data, leaving open the question of how to order examples at large scale -- i.e. distributed learning with decentralized data. To alleviate the limitation, in this paper we propose D-GraB that involves two novel designs: (1) $\textsf{PairBalance}$ that eliminates the requirement to use stale gradient mean in GraB which critically relies on small learning rates; (2) an ordering protocol that runs $\textsf{PairBalance}$ in a distributed environment with negligible overhead, which benefits from both data ordering and parallelism. We prove D-GraB enjoys linear speed up at rate $\tilde{O}((mnT)^{-2/3})$ on smooth non-convex objectives and $\tilde{O}((mnT)^{-2})$ under PL condition, where $n$ denotes the number of parallel workers, $m$ denotes the number of examples per worker and $T$ denotes the number of epochs. Empirically, we show on various applications including GLUE, CIFAR10 and WikiText-2 that D-GraB outperforms naive parallel GraB and Distributed Random Reshuffling in terms of both training and validation performance.

Photo Rater: Photographs Auto-Selector with Deep Learning

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.

Cyclical Kernel Adaptive Metropolis

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.

GraB: Finding Provably Better Data Permutations than Random Reshuffling

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 $100\times$.

Optimizing Gross Merchandise Volume via DNN-MAB Dynamic Ranking Paradigm

With the transition from people's traditional `brick-and-mortar' shopping to online mobile shopping patterns in web 2.0 $\mathit{era}$, the recommender system plays a critical role in E-Commerce and E-Retails. This is especially true when designing this system for more than $\mathbf{236~million}$ daily active users. Ranking strategy, the key module of the recommender system, needs to be precise, accurate, and responsive for estimating customers' intents. We propose a dynamic ranking paradigm, named as DNN-MAB, that is composed of a pairwise deep neural network (DNN) $\mathit{pre}$-ranker connecting a revised multi-armed bandit (MAB) dynamic $\mathit{post}$-ranker. By taking into account of explicit and implicit user feedbacks such as impressions, clicks, conversions, etc. DNN-MAB is able to adjust DNN $\mathit{pre}$-ranking scores to assist customers locating items they are interested in most so that they can converge quickly and frequently. To the best of our knowledge, frameworks like DNN-MAB have not been discussed in the previous literature to either E-Commerce or machine learning audiences. In practice, DNN-MAB has been deployed to production and it easily outperforms against other state-of-the-art models by significantly lifting the gross merchandise volume (GMV) which is the objective metrics at JD.