Molecular Design is the process of creating and optimizing chemical structures with specific properties and functions using computational and experimental methods. It involves modeling molecular interactions, predicting physicochemical and biological properties, and exploring chemical space to identify candidates for applications such as drug discovery, materials science, and catalysis. Techniques include quantum chemistry, molecular dynamics, and machine learning, enabling targeted and efficient discovery of novel molecules.
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.