Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles

Computational virtual high-throughput screening (VHTS) with density functional theory (DFT) and machine-learning (ML)-acceleration is essential in rapid materials discovery. By necessity, efficient DFT-based workflows are carried out with a single density functional approximation (DFA). Nevertheless, properties evaluated with different DFAs can be expected to disagree for the cases with challenging electronic structure (e.g., open shell transition metal complexes, TMCs) for which rapid screening is most needed and accurate benchmarks are often unavailable. To quantify the effect of DFA bias, we introduce an approach to rapidly obtain property predictions from 23 representative DFAs spanning multiple families and "rungs" (e.g., semi-local to double hybrid) and basis sets on over 2,000 TMCs. Although computed properties (e.g., spin-state ordering and frontier orbital gap) naturally differ by DFA, high linear correlations persist across all DFAs. We train independent ML models for each DFA and observe convergent trends in feature importance; these features thus provide DFA-invariant, universal design rules. We devise a strategy to train ML models informed by all 23 DFAs and use them to predict properties (e.g., spin-splitting energy) of over 182k TMCs. By requiring consensus of the ANN-predicted DFA properties, we improve correspondence of these computational lead compounds with literature-mined, experimental compounds over the single-DFA approach typically employed. Both feature analysis and consensus-based ML provide efficient, alternative paths to overcome accuracy limitations of practical DFT.

Meta Segmentation Network for Ultra-Resolution Medical Images

Despite recent progress on semantic segmentation, there still exist huge challenges in medical ultra-resolution image segmentation. The methods based on multi-branch structure can make a good balance between computational burdens and segmentation accuracy. However, the fusion structure in these methods require to be designed elaborately to achieve desirable result, which leads to model redundancy. In this paper, we propose Meta Segmentation Network (MSN) to solve this challenging problem. With the help of meta-learning, the fusion module of MSN is quite simple but effective. MSN can fast generate the weights of fusion layers through a simple meta-learner, requiring only a few training samples and epochs to converge. In addition, to avoid learning all branches from scratch, we further introduce a particular weight sharing mechanism to realize a fast knowledge adaptation and share the weights among multiple branches, resulting in the performance improvement and significant parameters reduction. The experimental results on two challenging ultra-resolution medical datasets BACH and ISIC show that MSN achieves the best performance compared with the state-of-the-art methods.