Zhendong Cao

Zhendong Cao, Katrina G. Salvante, Ash Parameswaran et al.

A low cost fluorescence-based optical system is developed for detecting the presence of certain microorganisms and molecules within a diluted sample. A specifically designed device setup compatible with conventional 96 well plates is chosen to create an ideal environment in which a smart phone camera can be used as the optical detector. In comparison with conventional microplate reading machines such as Perkin Elmer Victor Machine, the device presented in this paper is not equipped with expensive elements such as exciter filer, barrier filter and photomultiplier; instead, a phone camera is all needed to detect fluorescence within the sample. The strategy being involved is to determine the relationship between the image color of the sample in RGB color space and the molar concentration of the fluorescence specimen in that sample. This manuscript is a preprint version of work related to a publication in IEEE. The final version may differ from this manuscript.

Zhendong Cao, Hongji Dai, Zhida Li et al.

This paper presents a smartphone-based imaging system capable of quantifying the concentration of an assortment of biological/chemical assay samples. The main objective is to construct an image database which characterizes the relationship between color information and concentrations of the biological/chemical assay sample. For this aim, a designated optical setup combined with image processing and data analyzing techniques was implemented. A series of experiments conducted on selected assays, including fluorescein, RNA Mango, homogenized milk and yeast have demonstrated that the proposed system estimates the concentration of fluorescent materials and colloidal mixtures comparable to currently used commercial and laboratory instruments. Furthermore, by utilizing the camera and computational power of smartphones, eventual development can be directed toward extremely compact, inexpensive and portable analysis and diagnostic systems which will allow experiments and tests to be conducted in remote or impoverished areas.

Zhendong Cao, Xiaoshan Luo, Jian Lv et al.

We introduce CrystalFormer, a transformer-based autoregressive model specifically designed for space group-controlled generation of crystalline materials. By explicitly incorporating space group symmetry, CrystalFormer greatly reduces the effective complexity of crystal space, which is essential for data-and compute-efficient generative modeling of crystalline materials. Leveraging the prominent discrete and sequential nature of the Wyckoff positions, CrystalFormer learns to generate crystals by directly predicting the species and coordinates of symmetry-inequivalent atoms in the unit cell. We demonstrate the advantages of CrystalFormer in standard tasks such as symmetric structure initialization and element substitution over widely used conventional approaches. Furthermore, we showcase its plug-and-play application to property-guided materials design, highlighting its flexibility. Our analysis reveals that CrystalFormer ingests sensible solid-state chemistry knowledge and heuristics by compressing the material dataset, thus enabling systematic exploration of crystalline materials space. The simplicity, generality, and adaptability of CrystalFormer position it as a promising architecture to be the foundational model of the entire crystalline materials space, heralding a new era in materials discovery and design.

Zhendong Cao, Lei Wang

Reinforcement fine-tuning played an instrumental role in enhancing the instruction-following and reasoning abilities of large language models. In this work, we employ reinforcement fine-tuning for materials design, in which discriminative machine learning models are used to provide rewards to the autoregressive transformer-based materials generative model CrystalFormer. By optimizing the reward signals-such as energy above the convex hull and material properties figures of merit-reinforcement fine-tuning infuses knowledge from discriminative models into generative models. The resulting model, CrystalFormer-RL, shows enhanced stability in generated crystals and successfully discovers crystals with desirable yet conflicting material properties, such as substantial dielectric constant and band gap simultaneously. Notably, we observe that reinforcement fine-tuning not only enables the property-guided material design but also unlocks property-based material retrieval behavior of pretrained generative model. The present framework opens an exciting gateway to the synergies of the machine learning ecosystem for materials design.