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We introduce Model Feedback Learning (MFL), a novel test-time optimization framework for optimizing inputs to pre-trained AI models or deployed hardware systems without requiring any retraining of the models or modifications to the…

Mixed-integer rounding (MIR) cutting planes (cuts) are effective at improving the strength of a linear relaxation for mixed-integer linear programming (MIP) problems. The cuts in this family are derived by aggregating constraints then…

Federated Learning (FL) has emerged as a new paradigm for training machine learning models distributively without sacrificing data security and privacy. Learning models on edge devices such as mobile phones is one of the most common use…

Machine Learning Interatomic Potentials (MLIPs) enable accurate large-scale atomistic simulations, yet improving their expressive capacity efficiently remains challenging. Here we systematically develop Mixture-of-Experts (MoE) and…

Creating a single unified interatomic potential capable of attaining ab initio accuracy across all chemistry remains a long-standing challenge in computational chemistry and materials science. This work introduces a training protocol for…

Accurate molecular property predictions require 3D geometries, which are typically obtained using expensive methods such as density functional theory (DFT). Here, we attempt to obtain molecular geometries by relying solely on machine…

A machine-learned spin-lattice interatomic potential (MSLP) for magnetic iron is developed and applied to mesoscopic scale defects. It is achieved by augmenting a spin-lattice Hamiltonian with a neural network term trained to descriptors…

Few-shot class-incremental learning (FSCIL), which targets at continuously expanding model's representation capacity under few supervisions, is an important yet challenging problem. On the one hand, when fitting new tasks (novel classes),…

Federated learning (FL) is usually performed on resource-constrained edge devices, e.g., with limited memory for the computation. If the required memory to train a model exceeds this limit, the device will be excluded from the training.…

Supervised deep learning needs a large amount of labeled data to achieve high performance. However, in medical imaging analysis, each site may only have a limited amount of data and labels, which makes learning ineffective. Federated…

The past few years have seen the development of ``universal'' machine-learning interatomic potentials (uMLIPs) capable of approximating the ground-state potential energy surface across a wide range of chemical structures and compositions…

Despite the evolution of Convolutional Neural Networks (CNNs), their performance is surprisingly dependent on the choice of hyperparameters. However, it remains challenging to efficiently explore large hyperparameter search space due to the…

Accurate yet transferable machine-learning interatomic potentials (MLIPs) are essential for accelerating materials and chemical discovery. However, most universal MLIPs overfit to narrow datasets or computational protocols, limiting their…

Grand canonical Monte Carlo (GCMC) simulations are essential for screening metal-organic frameworks (MOFs) for gas adsorption, yet their accuracy is limited by underlying interatomic potentials. Universal machine-learned interatomic…

We have witnessed that strong LLMs like Qwen-Math, MiMo, and Phi-4 possess immense reasoning potential inherited from the pre-training stage. With reinforcement learning (RL), these models can improve dramatically on reasoning tasks. Recent…

We study the problem of using low computational cost to automate the choices of learners and hyperparameters for an ad-hoc training dataset and error metric, by conducting trials of different configurations on the given training data. We…

Deep learning (e.g., Transformer) has been widely and successfully used in multivariate time series forecasting (MTSF). Unlike existing methods that focus on training models from a single modal of time series input, large language models…

Machine Learning Inter-atomic Potentials (MLIPs) have become a common tool in use by computational chemists due to their combination of accuracy and speed. Yet, it is still not clear how well these tools behave at or near transitions states…

We introduce Prompt Curriculum Learning (PCL), a lightweight reinforcement learning (RL) algorithm that selects intermediate-difficulty prompts using a learned value model to post-train language models. Since post-training LLMs via RL…

Integer linear programming (ILP) is an elegant approach to solve linear optimization problems, naturally described using integer decision variables. Within the context of physics-inspired machine learning applied to chemistry, we…