462 results on '"Aspuru‐Guzik, Alán"'
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2. Performance prediction of high-entropy perovskites La0.8Sr0.2MnxCoyFezO3 with automated high-throughput characterization of combinatorial libraries and machine learning
3. Performance prediction of high-entropy perovskites La0.8Sr0.2MnxCoyFezO3 with automated highthroughput characterization of combinatorial libraries and machine learning
4. Computational Investigations of the Detailed Mechanism of Reverse Intersystem Crossing in Inverted Singlet–Triplet Gap Molecules
5. High-Order Randomized Compiler for Hamiltonian Simulation
6. ChemOS 2.0: An orchestration architecture for chemical self-driving laboratories
7. Beyond Molecular Structure: Critically Assessing Machine Learning for Designing Organic Photovoltaic Materials and Devices
8. Towards the Prediction of Drug Solubility in Binary Solvent Mixtures at Various Temperatures Using Machine Learning
9. Determining 3D structure from molecular formula and isotopologue rotational spectra in natural abundance with reflection-equivariant diffusion
10. Ultrafast Computational Screening of Molecules with Inverted Singlet–Triplet Energy Gaps Using the Pariser–Parr–Pople Semiempirical Quantum Chemistry Method
11. From Eyes to Cameras: Computer Vision for High-Throughput Liquid-Liquid Separation
12. Chemspyd: An Open-Source Python Interface for Chemspeed Robotic Chemistry and Materials Platforms
13. Chemspyd: An Open-Source Python Interface for Chemspeed Robotic Chemistry and Materials Platforms
14. Ultrafast computational screening of molecules with inverted singlet-triplet energy gaps using the Pariser-Parr-Pople semi-empirical quantum chemistry method
15. Self-Driving Laboratories for Chemistry and Materials Science
16. Beyond Molecular Structure: Critically Assessing Machine Learning for Designing Organic Photovoltaic Materials and Devices
17. Chemspyd: an open-source python interface for Chemspeed robotic chemistry and materials platforms
18. Challenges and opportunities for AI in synthetic solid-state inorganic chemistry
19. nach0: Multimodal Natural and Chemical Languages Foundation Model
20. Rational design of organic molecules with inverted gaps between the first excited singlet and triplet
21. Review of Low-cost Self-driving Laboratories in Chemistry and Materials Science: The "Frugal Twin" Concept
22. Accelerated chemical science with AI
23. Towards equilibrium molecular conformation generation with GFlowNets
24. Prediction of oxygen reduction performance of quaternary perovskites La0.8Sr0.2(Co,Fe,Mn)O3 with machine learning based on spectroscopic characterization data
25. DELFI: A computer oracle for recommending density functionals for excited states calculations
26. Large language models for chemistry robotics
27. Anubis: Bayesian optimization with unknown feasibility constraints for scientific experimentation
28. Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors
29. Ultrafast computational screening of molecules with inverted singlet-triplet energy gaps using the Pariser-Parr-Pople semi-empirical quantum chemistry method
30. Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters
31. Data-driven development of an oral lipid-based nanoparticle formulation of a hydrophobic drug
32. DELFI: A computer oracle for recommending the best density functional for excited states calculations
33. Data-driven development of an oral lipid-based nanoparticle formulation of a hydrophobic drug
34. Atlas: A Brain for Self-driving Laboratories
35. Revolutionizing Drug Formulation Development: The Increasing Impact of Machine Learning
36. Machine Learning and Big-Data in Computational Chemistry
37. Chapter 16. ChemOS: An Orchestration Software to Democratize Autonomous Discovery
38. ChemOS 2.0: an orchestration architecture for chemical self-driving laboratories
39. Artificial Design of Organic Emitters via a Genetic Algorithm Enhanced by a Deep Neural Network
40. Rational Design of Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet
41. Partitioning Quantum Chemistry Simulations with Clifford Circuits
42. The Role of Experimental Noise in a Hybrid Classical-Molecular Computer to Solve Combinatorial Optimization Problems
43. Bringing down the heat in methanol synthesis
44. Variational Quantum Factoring
45. MVTrans: Multi-View Perception of Transparent Objects
46. Olympus, enhanced: benchmarking mixed-parameter and multi-objective optimization in chemistry and materials science
47. Exploring the Advantages of Quantum Generative Adversarial Networks in Generative Chemistry
48. Joining and arrangement of multilayers: A string representation for honeycomb layered materials
49. Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks
50. Designing materials acceleration platforms for heterogeneous CO2 photo(thermal)catalysis
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