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Generating molecular structures with desired properties is a critical task with broad applications in drug discovery and materials design. We propose 3M-Diffusion, a novel multi-modal molecular graph generation method, to generate diverse, ideally novel molecular structures with desired properties. 3M-Diffusion encodes molecular graphs into a graph latent space which it then aligns with the text space learned by encoder based LLMs from textual descriptions. It then reconstructs the molecular structure and atomic attributes based on the given text descriptions using the molecule decoder. It then learns a probabilistic mapping from the text space to the latent molecular graph space using a diffusion model. The results of our extensive experiments on several datasets demonstrate that 3M-Diffusion can generate high-quality, novel and diverse molecular graphs that semantically match the textual description provided. The code is available on github. 

Abstract Topological solitons are exciting candidates for the physical implementation of next-generation computing systems. As these solitons are nanoscale and can be controlled with minimal energy consumption, they are ideal to fulfill emerging needs for computing in the era of big data processing and storage. Magnetic domain walls (DWs) and magnetic skyrmions are two types of topological solitons that are particularly exciting for next-generation computing systems in light of their non-volatility, scalability, rich physical interactions, and ability to exhibit non-linear behaviors. Here we summarize the development of computing systems based on magnetic topological solitons, highlighting logical and neuromorphic computing with magnetic DWs and skyrmions. 

Abstract CMOS-based computing systems that employ the von Neumann architecture are relatively limited when it comes to parallel data storage and processing. In contrast, the human brain is a living computational signal processing unit that operates with extreme parallelism and energy efficiency. Although numerous neuromorphic electronic devices have emerged in the last decade, most of them are rigid or contain materials that are toxic to biological systems. In this work, we report on biocompatible bilayer graphene-based artificial synaptic transistors (BLAST) capable of mimicking synaptic behavior. The BLAST devices leverage a dry ion-selective membrane, enabling long-term potentiation, with ~50 aJ/µm²switching energy efficiency, at least an order of magnitude lower than previous reports on two-dimensional material-based artificial synapses. The devices show unique metaplasticity, a useful feature for generalizable deep neural networks, and we demonstrate that metaplastic BLASTs outperform ideal linear synapses in classic image classification tasks. With switching energy well below the 1 fJ energy estimated per biological synapse, the proposed devices are powerful candidates for bio-interfaced online learning, bridging the gap between artificial and biological neural networks. 

The domain wall-magnetic tunnel junction (DW-MTJ) is a spintronic device that enables efficient logic circuit design because of its low energy consumption, small size, and non-volatility. Furthermore, the DW-MTJ is one of the few spintronic devices for which a direct cascading mechanism is experimentally demonstrated without any extra buffers; this enables potential design and fabrication of a large-scale DW-MTJ logic system. However, DW-MTJ logic relies on the conversion between electrical signals and magnetic states which is sensitive to process imperfection. Therefore, it is important to analyze the robustness of such DW-MTJ devices to anticipate the system reliability before fabrication. Here we propose a new DW-MTJ model that integrates the impacts of process variation to enable the analysis and optimization of DW-MTJ logic. This will allow circuit and device design that enhances the robustness of DW-MTJ logic and advances the development of energy-efficient spintronic computing systems.