Global Universal Scaling and Ultra-Small Parameterization in Machine Learning Interatomic Potentials with Super-Linearity

Using machine learning (ML) to construct interatomic interactions and thus potential energy surface (PES) has become a common strategy for materials design and simulations. However, those current models of machine learning interatomic potential (MLIP) provide no relevant physical constrains, and thus may owe intrinsic out-of-domain difficulty which underlies the challenges of model generalizability and physical scalability. Here, by incorporating physics-informed Universal-Scaling law and nonlinearity-embedded interaction function, we develop a Super-linear MLIP with both Ultra-Small parameterization and greatly expanded expressive capability, named SUS2-MLIP. Due to the global scaling rooting in universal equation of state (UEOS), SUS2-MLIP not only has significantly-reduced parameters by decoupling the element space from coordinate space, but also naturally outcomes the out-of-domain difficulty and endows the potentials with inherent generalizability and scalability even with relatively small training dataset. The nonlinearity-enbeding transformation for interaction function expands the expressive capability and make the potentials super-linear. The SUS2-MLIP outperforms the state-of-the-art MLIP models with its exceptional computational efficiency especially for multiple-element materials and physical scalability in property prediction. This work not only presents a highly-efficient universal MLIP model but also sheds light on incorporating physical constraints into artificial-intelligence-aided materials simulation.

Data-based Polymer-Unit Fingerprint : A Newly Accessible Expression of Polymer Organic Semiconductors for Machine Learning

In the process of finding high-performance organic semiconductors (OSCs), it is of paramount importance in material development to identify important functional units that play key roles in material performance and subsequently establish substructure-property relationships. Herein, we describe a polymer-unit fingerprint (PUFp) generation framework. Machine learning (ML) models can be used to determine structure-mobility relationships by using PUFp information as structural input with 678 pieces of collected OSC data. A polymer-unit library consisting of 445 units is constructed, and the key polymer units for the mobility of OSCs are identified. By investigating the combinations of polymer units with mobility performance, a scheme for designing polymer OSC materials by combining ML approaches and PUFp information is proposed to not only passively predict OSC mobility but also actively provide structural guidance for new high-mobility OSC material design. The proposed scheme demonstrates the ability to screen new materials through pre-evaluation and classification ML steps and is an alternative methodology for applying ML in new high-mobility OSC discovery.

PowerNet: Transferable Dynamic IR Drop Estimation via Maximum Convolutional Neural Network

IR drop is a fundamental constraint required by almost all chip designs. However, its evaluation usually takes a long time that hinders mitigation techniques for fixing its violations. In this work, we develop a fast dynamic IR drop estimation technique, named PowerNet, based on a convolutional neural network (CNN). It can handle both vector-based and vectorless IR analyses. Moreover, the proposed CNN model is general and transferable to different designs. This is in contrast to most existing machine learning (ML) approaches, where a model is applicable only to a specific design. Experimental results show that PowerNet outperforms the latest ML method by 9% in accuracy for the challenging case of vectorless IR drop and achieves a 30 times speedup compared to an accurate IR drop commercial tool. Further, a mitigation tool guided by PowerNet reduces IR drop hotspots by 26% and 31% on two industrial designs, respectively, with very limited modification on their power grids.