AI-driven robotic chemist for autonomous synthesis of organic molecules.

The automation of organic compound synthesis is pivotal for expediting the development of such compounds. In addition, enhancing development efficiency can be achieved by incorporating autonomous functions alongside automation. To achieve this, we developed an autonomous synthesis robot that harnesses the power of artificial intelligence (AI) and robotic technology to establish optimal synthetic recipes. Given a target molecule, our AI initially plans synthetic pathways and defines reaction conditions. It then iteratively refines these plans using feedback from the experimental robot, gradually optimizing the recipe. The system performance was validated by successfully determining synthetic recipes for three organic compounds, yielding that conversion rates that outperform existing references. Notably, this autonomous system is designed around batch reactors, making it accessible and valuable to chemists in standard laboratory settings, thereby streamlining research endeavors.

Image Segmentation for FIB-SEM Serial Sectioning of a Si/C-Graphite Composite Anode Microstructure Based on Preprocessing and Global Thresholding.

The choice of materials that constitute electrodes and the way they are interconnected, i.e., the microstructure, influences the performance of lithium-ion batteries. For batteries with high energy and power densities, the microstructure of the electrodes must be controlled during their manufacturing process. Moreover, understanding the microstructure helps in designing a high-performance, yet low-cost battery. In this study, we propose a systematic algorithm workflow for the images of the microstructure of anodes obtained from a focused ion beam scanning electron microscope (FIB-SEM). Here, we discuss the typical issues that arise in the raw FIB-SEM images and the corresponding preprocessing methods that resolve them. Next, we propose a Fourier transform-based filter that effectively reduces curtain artifacts. Also, we propose a simple, yet an effective, global-thresholding method to identify active materials and pores in the microstructure. Finally, we reconstruct the three-dimensional structures by concatenating the segmented images. The whole algorithm workflow used in this study is not fully automated and requires user interactions such as choosing the values of parameters and removing shine-through artifacts manually. However, it should be emphasized that the proposed global-thresholding method is deterministic and stable, which results in high segmentation performance for all sectioning images.

One-dimensional cyanide-bridged Mn(III)W(V) bimetallic complexes: metamagnetism, spontaneous resolution, and slow magnetic relaxation.

The reaction of [W(CN)(6)(bpy)](-) with the corresponding Mn Schiff bases led to the formation of two antiferromagnetic (1) and ferromagnetic (2) chains. The formation of the conglomerate (2) is associated with chiral induction by the enantiomeric chelate-ring conformation of the Mn Schiff base. Modulation of the linking groups in the Mn Schiff bases affects the interchain contacts, causing alteration of the magnetic behaviors from metamagnetism (1) to slow magnetic relaxation (2).

Cyanide-bridged Fe(III)-Mn(III) bimetallic complexes with dimeric and chain structures constructed from a newly made mer-Fe tricyanide: structures and magnetic properties.

Four cyanide-linked Fe(III)-Mn(III) complexes were prepared by reacting Mn Schiff bases with a new molecular precursor (PPh(4))[Fe(qcq)(CN)(3)] [1; qcq = 8-(2-quinolinecarboxamido)quinoline anion]. They include a dimeric molecule, [Fe(qcq)(CN)(3)][Mn(3-MeOsalen)(H(2)O)] x 2 H(2)O [2 x 2 H(2)O; 3-MeOsalen = N,N'-ethylenebis(3-methoxysalicylideneiminato) dianion], and three 1D zigzag chains, [Fe(qcq)(CN)(3)][Mn(5-Clsalen)] x 3 H(2)O [3 x 2 MeOH; 5-Clsalen = N,N'-ethylenebis(5-chlorosalicylideneiminato) dianion], [Fe(qcq)(CN)(3)][Mn(5-Brsalen)] x 2 MeOH [4 x 2 MeOH; 5-Brsalen = N,N'-ethylenebis(5-bromosalicylideneiminato) dianion], and Fe(qcq)(CN)(3)][Mn(salen)].MeCN x H(2)O [5 x MeCN; salen = N,N'-ethylenebis(salicylideneiminato) dianion]. The complexes consist of extensive hydrogen bonding and pi-pi stacking interactions, generating multidimensional structures. Magnetic studies demonstrate that antiferromagnetic couplings are operative between Fe(III) and Mn(III) centers bridged by cyanide ligands. On the basis of an infinite chain model, magnetic coupling parameters of 2-5 range from -9.3 to -14.1 cm(-1). A long-range order is observed at 2.3 K for 3 and 2.2 K for 4, while compound 5 shows spin glass behavior possibly coupled with magnetic ordering.