3D Molecule Generation is the process of computationally creating three-dimensional molecular structures with valid geometry and chemical properties. It uses methods such as generative models, molecular simulations, and geometric constraints to produce spatial arrangements of atoms that reflect realistic conformations. This approach is used in drug discovery and materials science to design and optimize molecules by enabling control over structure, interactions, and functional properties.
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.