相关论文: DirectMultiStep: Direct Route Generation for Multi…

Deep generative models have been shown powerful in generating novel molecules with desired chemical properties via their representations such as strings, trees or graphs. However, these models are limited in recommending synthetic routes…

The understanding of inorganic reactions, especially those far from the equilibrium state, is relatively limited due to their inherent complexity. Poor understandings on the underlying synthetic chemistry have constrained the design of…

Inference for high-dimensional logistic regression models using penalized methods has been a challenging research problem. As an illustration, a major difficulty is the significant bias of the Lasso estimator, which limits its direct…

Deep learning-based food image classification enables precise identification of food categories, further facilitating accurate nutritional analysis. However, real-world food images often show a skewed distribution, with some food types…

Dynamic programming (DP) is a fundamental method in operations research, but formulating DP models has traditionally required expert knowledge of both the problem context and DP techniques. Large Language Models (LLMs) offer the potential…

Data-driven models accurately perform early battery prognosis to prevent equipment failure and further safety hazards. Most existing machine learning (ML) models work in offline mode which must consider their retraining post-deployment…

Drug discovery is a complex, resource-intensive process requiring significant time and cost to bring new medicines to patients. Many generative models aim to accelerate drug discovery, but few produce synthetically accessible molecules.…

Retrosynthesis -- the process of identifying a set of reactants to synthesize a target molecule -- is of vital importance to material design and drug discovery. Existing machine learning approaches based on language models and graph neural…

Due to the vastly different energy consumption between up-slope and down-slope, a path with the shortest length on a complex off-road terrain environment (2.5D map) is not always the path with the least energy consumption. For any…

Safe trajectory planning in complex environments must balance stringent collision avoidance with real-time efficiency, which is a long-standing challenge in robotics. In this work, we present a diffusion-based trajectory planning framework…

Diffusion models have shown promising results in speech enhancement, using a task-adapted diffusion process for the conditional generation of clean speech given a noisy mixture. However, at test time, the neural network used for score…

Learning-based motion planning can quickly generate near-optimal trajectories. However, it often requires either large training datasets or costly collection of human demonstrations. This work proposes an alternative approach that quickly…

Large Language Models (LLMs) impose massive computational demands, driving the need for scalable multi-chiplet accelerators. However, existing mapping space exploration efforts for such accelerators primarily focus on traditional…

Deep generative models are able to suggest new organic molecules by generating strings, trees, and graphs representing their structure. While such models allow one to generate molecules with desirable properties, they give no guarantees…

Retrieval-augmented in-context learning has emerged as a powerful approach for addressing knowledge-intensive tasks using frozen language models (LM) and retrieval models (RM). Existing work has combined these in simple "retrieve-then-read"…

We present an ultra-efficient post-training method for shortcutting large-scale pre-trained flow matching diffusion models into efficient few-step samplers, enabled by novel velocity field self-distillation. While shortcutting in flow…

Retrosynthesis prediction is a core task in organic synthesis that aims to predict reactants for a given product molecule. Traditionally, chemists select a plausible bond disconnection and derive corresponding reactants, which is…

We introduce MHNpath, a machine learning-driven retrosynthetic tool designed for computer-aided synthesis planning. Leveraging modern Hopfield networks and novel comparative metrics, MHNpath efficiently prioritizes reaction templates,…

Multi-modal trajectory generation is essential for safe autonomous driving, yet existing diffusion-based planners suffer from high inference latency due to iterative neural function evaluations. This paper presents MISTY (Mixer-based…

Computer-assisted surgical (CAS) systems enhance surgical execution and outcomes by providing advanced support to surgeons. These systems often rely on deep learning models trained on complex, challenging-to-annotate data. While synthetic…