8 accepted papers
Discovering atom-level phenomena requires molecular dynamics (MD) simulations with ab initio accuracy. Machine learning interatomic potentials (MLIPs) enable stable, high-accuracy MD simulations, and their models exhibit scaling-law trends similar to large language models. However, the lack of scala…
Code generation is a crucial research area in the field of artificial intelligence, holding the potential to revolutionize software development and streamline programming processes. However, generating the high-performance code, which need to be executed in a shorter time for the low-latency scenari…
Universal MLIPs (uMLIPs) demonstrate broad applicability across diverse material systems and have emerged as a powerful and transformative paradigm in chemical and computational materials science. Equivariant uMLIPs achieve state-of-the-art accuracy in a wide range of benchmarks by incorporating equ…
Mixture-of-Experts (MoE) architecture with experts parallelism scales LLMs efficiently by activating only a subset of experts per input, avoiding proportional training costs. However, the intensive and heterogeneous communication substantially hinders the efficiency and scalability of MoE training i
Pre-trained interatomic potentials have become a new paradigm for atomistic materials simulations, enabling accurate and efficient predictions across diverse chemical systems. Despite their promise, fine-tuning is often required for complex tasks to achieve high accuracy. Traditional parameter-effic…
Multimodal large language models (MLLMs) extend LLMs to handle images, videos, and audio by incorporating feature extractors and projection modules. However, these additional components—combined with complex inference pipelines and heterogeneous workloads—introduce significant inference overhead. Th…
Finding lower and better-generalizing minima is crucial for deep learning. However, most existing optimizers stop searching the parameter space once they reach a local minimum. Given the complex geometric properties of the loss landscape, it is difficult to guarantee that such a point is the lowest…
It is imperative to accelerate the training of neural network force field such as Deep Potential, which usually requires thousands of images based on first-principles calculation and a couple of days to generate an accurate potential energy surface. To this end, we propose a novel optimizer named re…