Generative modeling over discrete data has recently seen numerous success stories, with applications spanning language modeling, biological sequence design, and graph-structured molecular data. The predominant generative modeling paradigm for discrete data is still autoregressive, with more recent alternatives based on diffusion or flow-matching falling short of their impressive performance in continuous data settings, such as image or video generation.

Scaling has been a critical factor in improving model performance and generalization across various fields of machine learning. It involves how a model's performance changes with increases in model size or input data, as well as how efficiently computational resources are utilized to support this growth. Despite successes in scaling other types of machine learning models, the study of scaling in Neural Network Interatomic Potentials (NNIPs) remains limited. NNIPs act as surrogate models for ab initio quantum mechanical calculations, predicting the energy and forces between atoms in molecules and materials based on atomic configurations. The dominant paradigm in this field is to incorporate numerous physical domain constraints into the model, such as symmetry constraints like rotational equivariance. We contend that these increasingly complex domain constraints inhibit the scaling ability of NNIPs, and such strategies are likely to cause model performance to plateau in the long run. In this work, we take an alternative approach and start by systematically studying NNIP scaling properties and strategies. Our findings indicate that scaling the model through attention mechanisms is both efficient and improves model expressivity. These insights motivate us to develop an NNIP architecture designed for scalability: the Efficiently Scaled Attention Interatomic Potential (EScAIP).

We analyze the learning properties of the stochastic gradient method when multiple passes over the data and mini-batches are allowed. In particular, we consider the square loss and show that for a universal step-size choice, the number of passes acts as a regularization parameter, and optimal finite sample bounds can be achieved by early-stopping. Moreover, we show that larger step-sizes are allowed when considering mini-batches. Our analysis is based on a unifying approach, encompassing both batch and stochastic gradient methods as special cases.

Despite significant progress in robotics and embodied AI in recent years, deploying robots for long-horizon tasks remains a great challenge. Majority of prior arts adhere to an open-loop philosophy and lack real-time feedback, leading to error accumulation and undesirable robustness. A handful of approaches have endeavored to establish feedback mechanisms leveraging pixel-level differences or pre-trained visual representations, yet their efficacy and adaptability have been found to be constrained. Inspired by classic closed-loop control systems, we propose CLOVER, a closed-loop visuomotor control framework that incorporates feedback mechanisms to improve adaptive robotic control. CLOVER consists of a text-conditioned video diffusion model for generating visual plans as reference inputs, a measurable embedding space for accurate error quantification, and a feedback-driven controller that refines actions from feedback and initiates replans as needed. Our framework exhibits notable advancement in real-world robotic tasks and achieves state-of-the-art on CALVIN benchmark, improving by 8% over previous open-loop counterparts.

Semantic segmentation and semantic image synthesis are two representative tasks in visual perception and generation. While existing methods consider them as two distinct tasks, we propose a unified framework (SemFlow) and model them as a pair of reverse problems. Specifically, motivated by rectified flow theory, we train an ordinary differential equation (ODE) model to transport between the distributions of real images and semantic masks. As the training object is symmetric, samples belonging to the two distributions, images and semantic masks, can be effortlessly transferred reversibly. For semantic segmentation, our approach solves the contradiction between the randomness of diffusion outputs and the uniqueness of segmentation results. For image synthesis, we propose a finite perturbation approach to enhance the diversity of generated results without changing the semantic categories. Experiments show that our SemFlow achieves competitive results on semantic segmentation and semantic image synthesis tasks. We hope this simple framework will motivate people to rethink the unification of low-level and high-level vision.

The recent rapid advancement of machine learning has been driven by increasingly powerful models with the growing availability of training data and computational resources. However, real-time decision-making tasks with limited time and sparse learning signals remain challenging. One way of improving the learning speed and performance of these agents is to leverage human guidance. In this work, we introduce GUIDE, a framework for real-time human-guided reinforcement learning by enabling continuous human feedback and grounding such feedback into dense rewards to accelerate policy learning. Additionally, our method features a simulated feedback module that learns and replicates human feedback patterns in an online fashion, effectively reducing the need for human input while allowing continual training. We demonstrate the performance of our framework on challenging tasks with sparse rewards and visual observations. Our human study involving 50 subjects offers strong quantitative and qualitative evidence of the effectiveness of our approach. With only 10 minutes of human feedback, our algorithm achieves up to 30% increase in success rate compared to its RL baseline.

In human-centric tasks such as healthcare and education, the heterogeneity among patients and students necessitates personalized treatments and instructional interventions. While reinforcement learning (RL) has been utilized in those tasks, off-policy selection (OPS) is pivotal to close the loop by offline evaluating and selecting policies without online interactions, yet current OPS methods often overlook the heterogeneity among participants. Our work is centered on resolving a pivotal challenge in human-centric systems (HCSs): how to select a policy to deploy when a new participant joining the cohort, without having access to any prior offline data collected over the participant? We introduce First-Glance Off-Policy Selection (FPS), a novel approach that systematically addresses participant heterogeneity through sub-group segmentation and tailored OPS criteria to each sub-group. By grouping individuals with similar traits, FPS facilitates personalized policy selection aligned with unique characteristics of each participant or group of participants. FPS is evaluated via two important but challenging applications, intelligent tutoring systems and a healthcare application for sepsis treatment and intervention. FPS presents significant advancement in enhancing learning outcomes of students and in-hospital care outcomes.

In ill-posed imaging inverse problems, there can exist many hypotheses that fit both the observed measurements and prior knowledge of the true image. Rather than returning just one hypothesis of that image, posterior samplers aim to explore the full solution space by generating many probable hypotheses, which can later be used to quantify uncertainty or construct recoveries that appropriately navigate the perception/distortion trade-off. In this work, we propose a fast and accurate posterior-sampling conditional generative adversarial network (cGAN) that, through a novel form of regularization, aims for correctness in the posterior mean as well as the trace and K principal components of the posterior covariance matrix. Numerical experiments demonstrate that our method outperforms contemporary cGANs and diffusion models in imaging inverse problems like denoising, large-scale inpainting, and accelerated MRI recovery.

Diffusion-based imitation learning improves Behavioral Cloning (BC) on multimodal decision-making, but comes at the cost of significantly slower inference due to the recursion in the diffusion process. It urges us to design efficient policy generators while keeping the ability to generate diverse actions. To address this challenge, we propose AdaFlow, an imitation learning framework based on flowbased generative modeling. AdaFlow represents the policy with state-conditioned ordinary differential equations (ODEs), which are known as probability flows. We reveal an intriguing connection between the conditional variance of their training loss and the discretization error of the ODEs. With this insight, we propose a variance-adaptive ODE solver that can adjust its step size in the inference stage, making AdaFlow an adaptive decision-maker, offering rapid inference without sacrificing diversity. Interestingly, it automatically reduces to a one-step generator when the action distribution is uni-modal. Our comprehensive empirical evaluation shows that AdaFlow achieves high performance with fast inference speed.

Performing eigendecomposition during neural network training is essential for tasks such as dimensionality reduction, network compression, image denoising, and graph learning. However, eigendecomposition is computationally expensive as it is orders of magnitude slower than other neural network operations. To address this challenge, we propose a novel approach called "amortized eigendecomposition" that relaxes the exact eigendecomposition by introducing an additional loss term called eigen loss. Our approach offers significant speed improvements by replacing the computationally expensive eigendecomposition with a more affordable QR decomposition at each iteration. Theoretical analysis guarantees that the desired eigenpair is attained as optima of the eigen loss. Empirical studies on nuclear norm regularization, latent-space principal component analysis, and graphs adversarial learning demonstrate significant improvements in training efficiency while producing nearly identical outcomes to conventional approaches. This novel methodology promises to integrate eigendecomposition efficiently into neural network training, overcoming existing computational challenges and unlocking new potential for advanced deep learning applications.