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Empirical Analysis of Sampling Based Estimators for Evaluating RBMsworkpreprint / 2015 / arXiv Near-optimal Reinforcement Learning in Factored MDPsworkpreprint / 2014 / arXiv How to Guide Your Flow: Few-Step Alignment via Flow Map Reward Guidanceworkpreprint / 2026 / arXiv Machine Learningtopic49008 works

preprint2015arXiv

Empirical Analysis of Sampling Based Estimators for Evaluating RBMs

The Restricted Boltzmann Machines (RBM) can be used either as classifiers or as generative models. The quality of the generative RBM is measured through the average log-likelihood on test data. Due to the high computational complexity of evaluating the partition function, exact calculation of test log-likelihood is very difficult. In recent years some estimation methods are suggested for approximate computation of test log-likelihood. In this paper we present an empirical comparison of the main estimation methods, namely, the AIS algorithm for estimating the partition function, the CSL method for directly estimating the log-likelihood, and the RAISE algorithm that combines these two ideas. We use the MNIST data set to learn the RBM and then compare these methods for estimating the test log-likelihood.

preprint2014arXiv

Near-optimal Reinforcement Learning in Factored MDPs

Any reinforcement learning algorithm that applies to all Markov decision processes (MDPs) will suffer $Ω(\sqrt{SAT})$ regret on some MDP, where $T$ is the elapsed time and $S$ and $A$ are the cardinalities of the state and action spaces. This implies $T = Ω(SA)$ time to guarantee a near-optimal policy. In many settings of practical interest, due to the curse of dimensionality, $S$ and $A$ can be so enormous that this learning time is unacceptable. We establish that, if the system is known to be a \emph{factored} MDP, it is possible to achieve regret that scales polynomially in the number of \emph{parameters} encoding the factored MDP, which may be exponentially smaller than $S$ or $A$. We provide two algorithms that satisfy near-optimal regret bounds in this context: posterior sampling reinforcement learning (PSRL) and an upper confidence bound algorithm (UCRL-Factored).

preprint2026arXiv

How to Guide Your Flow: Few-Step Alignment via Flow Map Reward Guidance

In generative modeling, we often wish to produce samples that maximize a user-specified reward such as aesthetic quality or alignment with human preferences, a problem known as guidance. Despite their widespread use, existing guidance methods either require expensive multi-particle, many-step schemes or rely on poorly understood approximations. We reformulate guidance as a deterministic optimal control problem, yielding a hierarchy of algorithms that subsumes existing approaches at the coarsest level. We show that the flow map, an object of significant recent interest for its role in fast inference, arises naturally in the optimal solution. Based on this observation, we propose Flow Map Reward Guidance (FMRG): a training-free, single-trajectory framework that uses the flow map to both integrate and guide the flow. At text-to-image scale, FMRG matches or surpasses baselines across inverse problems, style transfer, human preferences, and VLM rewards with as few as 3 NFEs, giving at least an order-of-magnitude speedup in comparison to prior state of the art.

preprint2022arXiv

Deep Maxout Network Gaussian Process

Study of neural networks with infinite width is important for better understanding of the neural network in practical application. In this work, we derive the equivalence of the deep, infinite-width maxout network and the Gaussian process (GP) and characterize the maxout kernel with a compositional structure. Moreover, we build up the connection between our deep maxout network kernel and deep neural network kernels. We also give an efficient numerical implementation of our kernel which can be adapted to any maxout rank. Numerical results show that doing Bayesian inference based on the deep maxout network kernel can lead to competitive results compared with their finite-width counterparts and deep neural network kernels. This enlightens us that the maxout activation may also be incorporated into other infinite-width neural network structures such as the convolutional neural network (CNN).

preprint2026arXiv

Horseshoe Mixtures-of-Experts (HS-MoE)

Horseshoe mixtures-of-experts (HS-MoE) models provide a Bayesian framework for sparse expert selection in mixture-of-experts architectures. We combine the horseshoe prior's adaptive global-local shrinkage with input-dependent gating, yielding data-adaptive sparsity in expert usage. Our primary methodological contribution is a particle learning algorithm for sequential inference, in which the filter is propagated forward in time while tracking only sufficient statistics. We also discuss how HS-MoE relates to modern mixture-of-experts layers in large language models, which are deployed under extreme sparsity constraints (e.g., activating a small number of experts per token out of a large pool).

preprint2021arXiv

A Diffusion Approximation Theory of Momentum SGD in Nonconvex Optimization

Momentum Stochastic Gradient Descent (MSGD) algorithm has been widely applied to many nonconvex optimization problems in machine learning, e.g., training deep neural networks, variational Bayesian inference, and etc. Despite its empirical success, there is still a lack of theoretical understanding of convergence properties of MSGD. To fill this gap, we propose to analyze the algorithmic behavior of MSGD by diffusion approximations for nonconvex optimization problems with strict saddle points and isolated local optima. Our study shows that the momentum helps escape from saddle points, but hurts the convergence within the neighborhood of optima (if without the step size annealing or momentum annealing). Our theoretical discovery partially corroborates the empirical success of MSGD in training deep neural networks.

preprint2015arXiv

A Gaussian Particle Filter Approach for Sensors to Track Multiple Moving Targets

In a variety of problems, the number and state of multiple moving targets are unknown and are subject to be inferred from their measurements obtained by a sensor with limited sensing ability. This type of problems is raised in a variety of applications, including monitoring of endangered species, cleaning, and surveillance. Particle filters are widely used to estimate target state from its prior information and its measurements that recently become available, especially for the cases when the measurement model and the prior distribution of state of interest are non-Gaussian. However, the problem of estimating number of total targets and their state becomes intractable when the number of total targets and the measurement-target association are unknown. This paper presents a novel Gaussian particle filter technique that combines Kalman filter and particle filter for estimating the number and state of total targets based on the measurement obtained online. The estimation is represented by a set of weighted particles, different from classical particle filter, where each particle is a Gaussian distribution instead of a point mass.

preprint2011arXiv

Eclectic Extraction of Propositional Rules from Neural Networks

Artificial Neural Network is among the most popular algorithm for supervised learning. However, Neural Networks have a well-known drawback of being a "Black Box" learner that is not comprehensible to the Users. This lack of transparency makes it unsuitable for many high risk tasks such as medical diagnosis that requires a rational justification for making a decision. Rule Extraction methods attempt to curb this limitation by extracting comprehensible rules from a trained Network. Many such extraction algorithms have been developed over the years with their respective strengths and weaknesses. They have been broadly categorized into three types based on their approach to use internal model of the Network. Eclectic Methods are hybrid algorithms that combine the other approaches to attain more performance. In this paper, we present an Eclectic method called HERETIC. Our algorithm uses Inductive Decision Tree learning combined with information of the neural network structure for extracting logical rules. Experiments and theoretical analysis show HERETIC to be better in terms of speed and performance.

preprint2022arXiv

Explainable Global Error Weighted on Feature Importance: The xGEWFI metric to evaluate the error of data imputation and data augmentation

Evaluating the performance of an algorithm is crucial. Evaluating the performance of data imputation and data augmentation can be similar since both generated data can be compared with an original distribution. Although, the typical evaluation metrics have the same flaw: They calculate the feature's error and the global error on the generated data without weighting the error with the feature importance. The result can be good if all of the feature's importance is similar. However, in most cases, the importance of the features is imbalanced, and it can induce an important bias on the features and global errors. This paper proposes a novel metric named "Explainable Global Error Weighted on Feature Importance"(xGEWFI). This new metric is tested in a whole preprocessing method that 1. detects the outliers and replaces them with a null value. 2. imputes the data missing, and 3. augments the data. At the end of the process, the xGEWFI error is calculated. The distribution error between the original and generated data is calculated using a Kolmogorov-Smirnov test (KS test) for each feature. Those results are multiplied by the importance of the respective features, calculated using a Random Forest (RF) algorithm. The metric result is expressed in an explainable format, aiming for an ethical AI.

preprint2016arXiv

Decoy Bandits Dueling on a Poset

We adress the problem of dueling bandits defined on partially ordered sets, or posets. In this setting, arms may not be comparable, and there may be several (incomparable) optimal arms. We propose an algorithm, UnchainedBandits, that efficiently finds the set of optimal arms of any poset even when pairs of comparable arms cannot be distinguished from pairs of incomparable arms, with a set of minimal assumptions. This algorithm relies on the concept of decoys, which stems from social psychology. For the easier case where the incomparability information may be accessible, we propose a second algorithm, SlicingBandits, which takes advantage of this information and achieves a very significant gain of performance compared to UnchainedBandits. We provide theoretical guarantees and experimental evaluation for both algorithms.

preprint2016arXiv

Recommender systems inspired by the structure of quantum theory

Physicists use quantum models to describe the behavior of physical systems. Quantum models owe their success to their interpretability, to their relation to probabilistic models (quantization of classical models) and to their high predictive power. Beyond physics, these properties are valuable in general data science. This motivates the use of quantum models to analyze general nonphysical datasets. Here we provide both empirical and theoretical insights into the application of quantum models in data science. In the theoretical part of this paper, we firstly show that quantum models can be exponentially more efficient than probabilistic models because there exist datasets that admit low-dimensional quantum models and only exponentially high-dimensional probabilistic models. Secondly, we explain in what sense quantum models realize a useful relaxation of compressed probabilistic models. Thirdly, we show that sparse datasets admit low-dimensional quantum models and finally, we introduce a method to compute hierarchical orderings of properties of users (e.g., personality traits) and items (e.g., genres of movies). In the empirical part of the paper, we evaluate quantum models in item r

preprint2016arXiv

Doubly Robust Off-policy Value Evaluation for Reinforcement Learning

We study the problem of off-policy value evaluation in reinforcement learning (RL), where one aims to estimate the value of a new policy based on data collected by a different policy. This problem is often a critical step when applying RL in real-world problems. Despite its importance, existing general methods either have uncontrolled bias or suffer high variance. In this work, we extend the doubly robust estimator for bandits to sequential decision-making problems, which gets the best of both worlds: it is guaranteed to be unbiased and can have a much lower variance than the popular importance sampling estimators. We demonstrate the estimator's accuracy in several benchmark problems, and illustrate its use as a subroutine in safe policy improvement. We also provide theoretical results on the hardness of the problem, and show that our estimator can match the lower bound in certain scenarios.

preprint2014arXiv

Spectral Methods meet EM: A Provably Optimal Algorithm for Crowdsourcing

Crowdsourcing is a popular paradigm for effectively collecting labels at low cost. The Dawid-Skene estimator has been widely used for inferring the true labels from the noisy labels provided by non-expert crowdsourcing workers. However, since the estimator maximizes a non-convex log-likelihood function, it is hard to theoretically justify its performance. In this paper, we propose a two-stage efficient algorithm for multi-class crowd labeling problems. The first stage uses the spectral method to obtain an initial estimate of parameters. Then the second stage refines the estimation by optimizing the objective function of the Dawid-Skene estimator via the EM algorithm. We show that our algorithm achieves the optimal convergence rate up to a logarithmic factor. We conduct extensive experiments on synthetic and real datasets. Experimental results demonstrate that the proposed algorithm is comparable to the most accurate empirical approach, while outperforming several other recently proposed methods.

preprint2016arXiv

Machine Learning with Guarantees using Descriptive Complexity and SMT Solvers

Machine learning is a thriving part of computer science. There are many efficient approaches to machine learning that do not provide strong theoretical guarantees, and a beautiful general learning theory. Unfortunately, machine learning approaches that give strong theoretical guarantees have not been efficient enough to be applicable. In this paper we introduce a logical approach to machine learning. Models are represented by tuples of logical formulas and inputs and outputs are logical structures. We present our framework together with several applications where we evaluate it using SAT and SMT solvers. We argue that this approach to machine learning is particularly suited to bridge the gap between efficiency and theoretical soundness. We exploit results from descriptive complexity theory to prove strong theoretical guarantees for our approach. To show its applicability, we present experimental results including learning complexity-theoretic reductions rules for board games. We also explain how neural networks fit into our framework, although the current implementation does not scale to provide guarantees for real-world neural networks.

preprint2022arXiv

Geometric deep learning for computational mechanics Part II: Graph embedding for interpretable multiscale plasticity

The history-dependent behaviors of classical plasticity models are often driven by internal variables evolved according to phenomenological laws. The difficulty to interpret how these internal variables represent a history of deformation, the lack of direct measurement of these internal variables for calibration and validation, and the weak physical underpinning of those phenomenological laws have long been criticized as barriers to creating realistic models. In this work, geometric machine learning on graph data (e.g. finite element solutions) is used as a means to establish a connection between nonlinear dimensional reduction techniques and plasticity models. Geometric learning-based encoding on graphs allows the embedding of rich time-history data onto a low-dimensional Euclidean space such that the evolution of plastic deformation can be predicted in the embedded feature space. A corresponding decoder can then convert these low-dimensional internal variables back into a weighted graph such that the dominating topological features of plastic deformation can be observed and analyzed.

preprint2022arXiv

Winter wheat yield prediction using convolutional neural networks from environmental and phenological data

Crop yield forecasting depends on many interactive factors, including crop genotype, weather, soil, and management practices. This study analyzes the performance of machine learning and deep learning methods for winter wheat yield prediction using an extensive dataset of weather, soil, and crop phenology variables in 271 counties across Germany from 1999 to 2019. We proposed a Convolutional Neural Network (CNN) model, which uses a 1-dimensional convolution operation to capture the time dependencies of environmental variables. We used eight supervised machine learning models as baselines and evaluated their predictive performance using RMSE, MAE, and correlation coefficient metrics to benchmark the yield prediction results. Our findings suggested that nonlinear models such as the proposed CNN, Deep Neural Network (DNN), and XGBoost were more effective in understanding the relationship between the crop yield and input data compared to the linear models. Our proposed CNN model outperformed all other baseline models used for winter wheat yield prediction (7 to 14% lower RMSE, 3 to 15% lower MAE, and 4 to 50% higher correlation coefficient than the best performing baseline across test data). We aggregated soil moisture and meteorological features at the weekly resolution to address the seasonality of the data. We also moved beyond prediction and interpreted the outputs of our proposed CNN model using SHAP and force plots which provided key insights in explaining the yield prediction results (importance of variables by time). We found DUL, wind speed at week ten, and radiation amount at week seven as the most critical features in winter wheat yield prediction.

preprint2022arXiv

Operation-Level Performance Benchmarking of Graph Neural Networks for Scientific Applications

As Graph Neural Networks (GNNs) increase in popularity for scientific machine learning, their training and inference efficiency is becoming increasingly critical. Additionally, the deep learning field as a whole is trending towards wider and deeper networks, and ever increasing data sizes, to the point where hard hardware bottlenecks are often encountered. Emerging specialty hardware platforms provide an exciting solution to this problem. In this paper, we systematically profile and select low-level operations pertinent to GNNs for scientific computing implemented in the Pytorch Geometric software framework. These are then rigorously benchmarked on NVIDIA A100 GPUs for several various combinations of input values, including tensor sparsity. We then analyze these results for each operation. At a high level, we conclude that on NVIDIA systems: (1) confounding bottlenecks such as memory inefficiency often dominate runtime costs moreso than data sparsity alone, (2) native Pytorch operations are often as or more competitive than their Pytorch Geometric equivalents, especially at low to moderate levels of input data sparsity, and (3) many operations central to state-of-the-art GNN architectures have little to no optimization for sparsity. We hope that these results serve as a baseline for those developing these operations on specialized hardware and that our subsequent analysis helps to facilitate future software and hardware based optimizations of these operations and thus scalable GNN performance as a whole.

preprint2016arXiv

Making Tree Ensembles Interpretable

Tree ensembles, such as random forest and boosted trees, are renowned for their high prediction performance, whereas their interpretability is critically limited. In this paper, we propose a post processing method that improves the model interpretability of tree ensembles. After learning a complex tree ensembles in a standard way, we approximate it by a simpler model that is interpretable for human. To obtain the simpler model, we derive the EM algorithm minimizing the KL divergence from the complex ensemble. A synthetic experiment showed that a complicated tree ensemble was approximated reasonably as interpretable.

preprint2013arXiv

The Bayesian Structural EM Algorithm

In recent years there has been a flurry of works on learning Bayesian networks from data. One of the hard problems in this area is how to effectively learn the structure of a belief network from incomplete data- that is, in the presence of missing values or hidden variables. In a recent paper, I introduced an algorithm called Structural EM that combines the standard Expectation Maximization (EM) algorithm, which optimizes parameters, with structure search for model selection. That algorithm learns networks based on penalized likelihood scores, which include the BIC/MDL score and various approximations to the Bayesian score. In this paper, I extend Structural EM to deal directly with Bayesian model selection. I prove the convergence of the resulting algorithm and show how to apply it for learning a large class of probabilistic models, including Bayesian networks and some variants thereof.

preprint2022arXiv

Safe adaptation in multiagent competition

Achieving the capability of adapting to ever-changing environments is a critical step towards building fully autonomous robots that operate safely in complicated scenarios. In multiagent competitive scenarios, agents may have to adapt to new opponents with previously unseen behaviors by learning from the interaction experiences between the ego-agent and the opponent. However, this adaptation is susceptible to opponent exploitation. As the ego-agent updates its own behavior to exploit the opponent, its own behavior could become more exploitable as a result of overfitting to this specific opponent's behavior. To overcome this difficulty, we developed a safe adaptation approach in which the ego-agent is trained against a regularized opponent model, which effectively avoids overfitting and consequently improves the robustness of the ego-agent's policy. We evaluated our approach in the Mujoco domain with two competing agents. The experiment results suggest that our approach effectively achieves both adaptation to the specific opponent that the ego-agent is interacting with and maintaining low exploitability to other possible opponent exploitation.

preprint2015arXiv

Adaptive Stochastic Gradient Descent on the Grassmannian for Robust Low-Rank Subspace Recovery and Clustering

In this paper, we present GASG21 (Grassmannian Adaptive Stochastic Gradient for $L_{2,1}$ norm minimization), an adaptive stochastic gradient algorithm to robustly recover the low-rank subspace from a large matrix. In the presence of column outliers, we reformulate the batch mode matrix $L_{2,1}$ norm minimization with rank constraint problem as a stochastic optimization approach constrained on Grassmann manifold. For each observed data vector, the low-rank subspace $\mathcal{S}$ is updated by taking a gradient step along the geodesic of Grassmannian. In order to accelerate the convergence rate of the stochastic gradient method, we choose to adaptively tune the constant step-size by leveraging the consecutive gradients. Furthermore, we demonstrate that with proper initialization, the K-subspaces extension, K-GASG21, can robustly cluster a large number of corrupted data vectors into a union of subspaces. Numerical experiments on synthetic and real data demonstrate the efficiency and accuracy of the proposed algorithms even with heavy column outliers corruption.

preprint2020arXiv

The best way to select features?

Feature selection in machine learning is subject to the intrinsic randomness of the feature selection algorithms (for example, random permutations during MDA). Stability of selected features with respect to such randomness is essential to the human interpretability of a machine learning algorithm. We proposes a rank based stability metric called instability index to compare the stabilities of three feature selection algorithms MDA, LIME, and SHAP as applied to random forests. Typically, features are selected by averaging many random iterations of a selection algorithm. Though we find that the variability of the selected features does decrease as the number of iterations increases, it does not go to zero, and the features selected by the three algorithms do not necessarily converge to the same set. We find LIME and SHAP to be more stable than MDA, and LIME is at least as stable as SHAP for the top ranked features. Hence overall LIME is best suited for human interpretability. However, the selected set of features from all three algorithms significantly improves various predictive metrics out of sample, and their predictive performances do not differ significantly. Experiments were co

preprint2026arXiv

WarmPrior: Straightening Flow-Matching Policies with Temporal Priors

Generative policies based on diffusion and flow matching have become a dominant paradigm for visuomotor robotic control. We show that replacing the standard Gaussian source distribution with WarmPrior, a simple temporally grounded prior constructed from readily available recent action history, consistently improves success rates on robotic manipulation tasks. We trace this gain to markedly straighter probability paths, echoing the effect of optimal-transport couplings in Rectified Flow. Beyond standard behavior cloning, WarmPrior also reshapes the exploration distribution in prior-space reinforcement learning, improving both sample efficiency and final performance. Collectively, these results identify the source distribution as an important and underexplored design axis in generative robot control.

preprint2020arXiv

Fast Mixing of Multi-Scale Langevin Dynamics under the Manifold Hypothesis

Recently, the task of image generation has attracted much attention. In particular, the recent empirical successes of the Markov Chain Monte Carlo (MCMC) technique of Langevin Dynamics have prompted a number of theoretical advances; despite this, several outstanding problems remain. First, the Langevin Dynamics is run in very high dimension on a nonconvex landscape; in the worst case, due to the NP-hardness of nonconvex optimization, it is thought that Langevin Dynamics mixes only in time exponential in the dimension. In this work, we demonstrate how the manifold hypothesis allows for the considerable reduction of mixing time, from exponential in the ambient dimension to depending only on the (much smaller) intrinsic dimension of the data. Second, the high dimension of the sampling space significantly hurts the performance of Langevin Dynamics; we leverage a multi-scale approach to help ameliorate this issue and observe that this multi-resolution algorithm allows for a trade-off between image quality and computational expense in generation.

preprint2016arXiv

A new correlation clustering method for cancer mutation analysis

Cancer genomes exhibit a large number of different alterations that affect many genes in a diverse manner. It is widely believed that these alterations follow combinatorial patterns that have a strong connection with the underlying molecular interaction networks and functional pathways. A better understanding of the generative mechanisms behind the mutation rules and their influence on gene communities is of great importance for the process of driver mutations discovery and for identification of network modules related to cancer development and progression. We developed a new method for cancer mutation pattern analysis based on a constrained form of correlation clustering. Correlation clustering is an agnostic learning method that can be used for general community detection problems in which the number of communities or their structure is not known beforehand. The resulting algorithm, named $C^3$, leverages mutual exclusivity of mutations, patient coverage, and driver network concentration principles; it accepts as its input a user determined combination of heterogeneous patient data, such as that available from TCGA (including mutation, copy number, and gene expression information

preprint2022arXiv

Fuzzy Forests For Feature Selection in High-Dimensional Survey Data: An Application to the 2020 U.S. Presidential Election

An increasingly common methodological issue in the field of social science is high-dimensional and highly correlated datasets that are unamenable to the traditional deductive framework of study. Analysis of candidate choice in the 2020 Presidential Election is one area in which this issue presents itself: in order to test the many theories explaining the outcome of the election, it is necessary to use data such as the 2020 Cooperative Election Study Common Content, with hundreds of highly correlated features. We present the Fuzzy Forests algorithm, a variant of the popular Random Forests ensemble method, as an efficient way to reduce the feature space in such cases with minimal bias, while also maintaining predictive performance on par with common algorithms like Random Forests and logit. Using Fuzzy Forests, we isolate the top correlates of candidate choice and find that partisan polarization was the strongest factor driving the 2020 presidential election.

preprint2021arXiv

Variational Embeddings for Community Detection and Node Representation

In this paper, we study how to simultaneously learn two highly correlated tasks of graph analysis, i.e., community detection and node representation learning. We propose an efficient generative model called VECoDeR for jointly learning Variational Embeddings for Community Detection and node Representation. VECoDeR assumes that every node can be a member of one or more communities. The node embeddings are learned in such a way that connected nodes are not only "closer" to each other but also share similar community assignments. A joint learning framework leverages community-aware node embeddings for better community detection. We demonstrate on several graph datasets that VECoDeR effectively out-performs many competitive baselines on all three tasks i.e. node classification, overlapping community detection and non-overlapping community detection. We also show that VECoDeR is computationally efficient and has quite robust performance with varying hyperparameters.

preprint2016arXiv

Evaluation System for a Bayesian Optimization Service

Bayesian optimization is an elegant solution to the hyperparameter optimization problem in machine learning. Building a reliable and robust Bayesian optimization service requires careful testing methodology and sound statistical analysis. In this talk we will outline our development of an evaluation framework to rigorously test and measure the impact of changes to the SigOpt optimization service. We present an overview of our evaluation system and discuss how this framework empowers our research engineers to confidently and quickly make changes to our core optimization engine

preprint2011arXiv

Mean-Variance Optimization in Markov Decision Processes

We consider finite horizon Markov decision processes under performance measures that involve both the mean and the variance of the cumulative reward. We show that either randomized or history-based policies can improve performance. We prove that the complexity of computing a policy that maximizes the mean reward under a variance constraint is NP-hard for some cases, and strongly NP-hard for others. We finally offer pseudopolynomial exact and approximation algorithms.

preprint2023arXiv

Quantized Training of Gradient Boosting Decision Trees

Recent years have witnessed significant success in Gradient Boosting Decision Trees (GBDT) for a wide range of machine learning applications. Generally, a consensus about GBDT's training algorithms is gradients and statistics are computed based on high-precision floating points. In this paper, we investigate an essentially important question which has been largely ignored by the previous literature: how many bits are needed for representing gradients in training GBDT? To solve this mystery, we propose to quantize all the high-precision gradients in a very simple yet effective way in the GBDT's training algorithm. Surprisingly, both our theoretical analysis and empirical studies show that the necessary precisions of gradients without hurting any performance can be quite low, e.g., 2 or 3 bits. With low-precision gradients, most arithmetic operations in GBDT training can be replaced by integer operations of 8, 16, or 32 bits. Promisingly, these findings may pave the way for much more efficient training of GBDT from several aspects: (1) speeding up the computation of gradient statistics in histograms; (2) compressing the communication cost of high-precision statistical information during distributed training; (3) the inspiration of utilization and development of hardware architectures which well support low-precision computation for GBDT training. Benchmarked on CPUs, GPUs, and distributed clusters, we observe up to 2$\times$ speedup of our simple quantization strategy compared with SOTA GBDT systems on extensive datasets, demonstrating the effectiveness and potential of the low-precision training of GBDT. The code will be released to the official repository of LightGBM.

preprint2021arXiv

Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective

Domain-aware machine learning (ML) models have been increasingly adopted for accelerating small molecule therapeutic design in the recent years. These models have been enabled by significant advancement in state-of-the-art artificial intelligence (AI) and computing infrastructures. Several ML architectures are pre-dominantly and independently used either for predicting the properties of small molecules, or for generating lead therapeutic candidates. Synergetically using these individual components along with robust representation and data generation techniques autonomously in closed loops holds enormous promise for accelerated drug design which is a time consuming and expensive task otherwise. In this perspective, we present the most recent breakthrough achieved by each of the components, and how such autonomous AI and ML workflow can be realized to radically accelerate the hit identification and lead optimization. Taken together, this could significantly shorten the timeline for end-to-end antiviral discovery and optimization times to weeks upon the arrival of a novel zoonotic transmission event. Our perspective serves as a guide for researchers to practice autonomous molecular design in therapeutic discovery.

preprint2026arXiv

Toward Efficient Spiking Transformers: Synapse Pruning Meets Synergistic Learning-Based Compensation

As a foundational architecture of artificial intelligence models, Transformer has been recently adapted to spiking neural networks with promising performance across various tasks. However, existing spiking Transformer(ST)-based models require a substantial number of parameters and incur high computational costs, thus limiting their deployment in resource-constrained environments. To address these challenges, we propose combining synapse pruning with a synergistic learning-based compensation strategy to derive lightweight ST-based models. Specifically, two types of tailored pruning strategies are introduced to reduce redundancy in the weight matrices of ST blocks: an unstructured $\mathrm{L_{1}P}$ method to induce sparse representations, and a structured DSP method to induce low-rank representations. In addition, we propose an enhanced spiking neuron model, termed the synergistic leaky integrate-and-fire (sLIF) neuron, to effectively compensate for model pruning through synergistic learning between synaptic and intrinsic plasticity mechanisms. Extensive experiments on benchmark datasets demonstrate that the proposed methods significantly reduce model size and computational overhead