Chemical Space Exploration is the process of systematically searching and analyzing the vast set of possible molecular structures to identify compounds with desired properties or functions. It uses computational methods such as molecular modeling, high-throughput screening, and machine learning to navigate this space efficiently. This approach supports applications in drug discovery, materials science, and catalysis by enabling the discovery and optimization of novel molecules within a large and complex design space.
Designing drug molecules is no longer just about generation, but control. NEC Laboratories America introduces MolDiffdAE, a diffusion-based framework that enables precise, multi-objective tuning of 3D molecular properties. By learning a semantic space, researchers can efficiently guide design, accelerating drug discovery and exploration of chemical space.
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NEC Laboratories America, Inc. (NEC Labs) is the US-based center for NEC Corporation’s global network of corporate research laboratories. Our diverse research groups collaborate with industry, academia and governments to provide disruptive solutions to complex problems. A leader in the integration of IT and network technologies with more than 100 years of expertise, NEC provides a combination of products and solutions that cross-utilize the company’s experience and global resources to meet the complex and ever-changing needs of its customers.