Bowen Deng

Kexin Zhang, Junlan Chen, Daifeng Li et al.

Large language models (LLMs) encounter difficulties in knowledge-intensive multi-step reasoning (KIMSR) tasks. One challenge is how to effectively extract and represent rationale evidence. The current methods often extract semantically relevant but logically irrelevant evidence, resulting in flawed reasoning and inaccurate responses. We propose a two-way evidence self-alignment (TW-ESA) module, which utilizes the mutual alignment between strict reasoning and LLM reasoning to enhance its understanding of the causal logic of evidence, thereby addressing the first challenge. Another challenge is how to utilize the rationale evidence and LLM's intrinsic knowledge for accurate reasoning when the evidence contains uncertainty. We propose a dual-gated reasoning enhancement (DGR) module to gradually fuse useful knowledge of LLM within strict reasoning, which can enable the model to perform accurate reasoning by focusing on causal elements in the evidence and exhibit greater robustness. The two modules are collaboratively trained in a unified framework ESA-DGR. Extensive experiments on three diverse and challenging KIMSR datasets reveal that ESA-DGR significantly surpasses state-of-the-art LLM-based fine-tuning methods, with remarkable average improvements of 4% in exact match (EM) and 5% in F1 score. The implementation code is available at https://anonymous.4open.science/r/ESA-DGR-2BF8.

Kevin Han, Bowen Deng, Amir Barati Farimani et al.

Large-scale atomistic simulations are essential to bridge computational materials and chemistry to realistic materials and drug discovery applications. In the past few years, rapid developments of machine learning interatomic potentials (MLIPs) have offered a solution to scale up quantum mechanical calculations. Parallelizing these interatomic potentials across multiple devices poses a challenging, but promising approach to further extending simulation scales to real-world applications. In this work, we present DistMLIP, an efficient distributed inference platform for MLIPs based on zero-redundancy, graph-level parallelization. In contrast to conventional space-partitioning parallelization, DistMLIP enables efficient MLIP parallelization through graph partitioning, allowing multi-device inference on flexible MLIP model architectures like multi-layer graph neural networks. DistMLIP presents an easy-to-use, flexible, plug-in interface that enables distributed inference of pre-existing MLIPs. We demonstrate DistMLIP on four widely used and state-of-the-art MLIPs: CHGNet, MACE, TensorNet, and eSEN. We show that existing foundational potentials can perform near-million-atom calculations at the scale of a few seconds on 8 GPUs with DistMLIP.