Computational Chemistry is the use of mathematical models, simulations, and computer algorithms to study and predict the structure, properties, and behavior of chemical systems. It includes methods such as quantum chemistry, molecular dynamics, and statistical mechanics to analyze molecular interactions and reactions. Computational chemistry is widely used in drug discovery, materials science, and catalysis to complement experiments, reduce cost, and accelerate the design and optimization of 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.