Publications
PhD Thesis
Mann, Vipul (2024). Domain-informed Language Models for Process Systems Engineering (Doctoral dissertation, Columbia University) [PDF]
Journal Publications
12. Vipul Mann, Rafiqul Gani, Mauricio Sales-Cruz, Venkat Venkatasubramanian. eSFILES: Intelligent Process Flowsheet Synthesis using Process Knowledge, Symbolic AI, and Machine Learning. Computers & Chemical Engineering (2023)
11. Vipul Mann, Shekhar Viswanath, Shankar Vaidyaraman, Jeya Balakrishnan, Venkat Venkatasubramanian. SUSIE: Pharmaceutical CMC Ontology-based Information Extraction for Drug Development using Machine Learning. Computers & Chemical Engineering (2023)
10. Vipul Mann, Rafiqul Gani, Venkat Venkatasubramanian. Intelligent Process Flowsheet Synthesis and Design using Extended SFILES Representation. Computer Aided Chemical Engineering (2023). Vol. 52. 221-226 [PDF]
9. Kevin Zhang, Vipul Mann, Venkat Venkatasubramanian. G-MATT: Single-step Retrosynthesis Prediction using Molecular Grammar Tree Transformer. AIChE Journal (2023): e18244
8. Vipul Mann, Rafiqul Gani, Venkat Venkatasubramanian. Group contribution-based property modeling for chemical product design: A perspective in the AI era. Fluid Phase Equilibria (2023): 113734
7. Vipul Mann, Venkat Venkatasubramanian. AI-driven hypergraph network of organic chemistry: network statistics and applications in reaction classification. Reaction Chemistry & Engineering (2023)
6. Vipul Mann, Karoline Brito, Rafiqul Gani, Venkat Venkatasubramanian. Hybrid, Interpretable Machine Learning for Thermodynamic Property Estimation using Grammar2vec for Molecular Representation. Fluid Phase Equilibria 561 (2022): 113531
5. Venkat Venkatasubramanian, Vipul Mann. Artificial intelligence in reaction prediction and chemical synthesis. Current Opinion in Chemical Engineering 36 (2022): 100749
4. Vipul Mann, Venkat Venkatasubramanian. Retrosynthesis Prediction using Grammar-based Neural Machine Translation: An Information-Theoretic Approach. Computers & Chemical Engineering 155 (2021): 107533, codebase (Python implementation)
3. Vipul Mann, Venkat Venkatasubramanian. Predicting Chemical Reaction Outcomes: A Grammar Ontology-based Transformer Framework. AIChE Journal 67.3 (2021): e17190, codebase (Python implementation)
2. Vipul Mann, Abhishek Sivaram, Laya Das, Venkat Venkatasubramanian. Robust and Efficient Swarm Communication Topologies for Hostile Environments. Swarm and Evolutionary Computation 62 (2021): 100848
1. Vipul Mann, Deepak Maurya, Arun Tangirala, Shankar Narasimhan. Optimal Filtering and Residual Analysis in Errors-in-variables Model Identification. Industrial & Engineering Chemistry Research 59.5 (2020): 1953-1965, codebase (MATLAB implementation)
11. Vipul Mann, Shekhar Viswanath, Shankar Vaidyaraman, Jeya Balakrishnan, Venkat Venkatasubramanian. SUSIE: Pharmaceutical CMC Ontology-based Information Extraction for Drug Development using Machine Learning. Computers & Chemical Engineering (2023)
10. Vipul Mann, Rafiqul Gani, Venkat Venkatasubramanian. Intelligent Process Flowsheet Synthesis and Design using Extended SFILES Representation. Computer Aided Chemical Engineering (2023). Vol. 52. 221-226 [PDF]
9. Kevin Zhang, Vipul Mann, Venkat Venkatasubramanian. G-MATT: Single-step Retrosynthesis Prediction using Molecular Grammar Tree Transformer. AIChE Journal (2023): e18244
8. Vipul Mann, Rafiqul Gani, Venkat Venkatasubramanian. Group contribution-based property modeling for chemical product design: A perspective in the AI era. Fluid Phase Equilibria (2023): 113734
7. Vipul Mann, Venkat Venkatasubramanian. AI-driven hypergraph network of organic chemistry: network statistics and applications in reaction classification. Reaction Chemistry & Engineering (2023)
6. Vipul Mann, Karoline Brito, Rafiqul Gani, Venkat Venkatasubramanian. Hybrid, Interpretable Machine Learning for Thermodynamic Property Estimation using Grammar2vec for Molecular Representation. Fluid Phase Equilibria 561 (2022): 113531
5. Venkat Venkatasubramanian, Vipul Mann. Artificial intelligence in reaction prediction and chemical synthesis. Current Opinion in Chemical Engineering 36 (2022): 100749
4. Vipul Mann, Venkat Venkatasubramanian. Retrosynthesis Prediction using Grammar-based Neural Machine Translation: An Information-Theoretic Approach. Computers & Chemical Engineering 155 (2021): 107533, codebase (Python implementation)
3. Vipul Mann, Venkat Venkatasubramanian. Predicting Chemical Reaction Outcomes: A Grammar Ontology-based Transformer Framework. AIChE Journal 67.3 (2021): e17190, codebase (Python implementation)
2. Vipul Mann, Abhishek Sivaram, Laya Das, Venkat Venkatasubramanian. Robust and Efficient Swarm Communication Topologies for Hostile Environments. Swarm and Evolutionary Computation 62 (2021): 100848
1. Vipul Mann, Deepak Maurya, Arun Tangirala, Shankar Narasimhan. Optimal Filtering and Residual Analysis in Errors-in-variables Model Identification. Industrial & Engineering Chemistry Research 59.5 (2020): 1953-1965, codebase (MATLAB implementation)
Conferences
10. Vipul Mann, Rafiqul Gani, Venkat Venkatasubramanian. Combining Process Knowledge and Machine Learning for Efficient Process Flowsheet Synthesis. 2023 AIChE Annual Meeting, Orlando, FL
9. Vipul Mann, Shekhar Viswanath, Shankar Vaidyaraman, Venkat Venkatasubramanian. Accelerating Drug Discovery and Development Using an Ontology-Based Machine Learning Framework. CAST Director's Student Presentation Award Finalists (Invited Talks), 2023 AIChE Annual Meeting, Orlando, FL
8. Vipul Mann, Kevin Zhang, Venkat Venkatasubramanian. Chemistry-Aware Retrosynthesis and Forward Reaction Prediction Using Smiles Grammar Tree Transformer. 2023 AIChE Annual Meeting, Orlando, FL
7. Vipul Mann, Venkat Venkatasubramanian. AI-Driven Hypergraph Network of Organic Chemistry: Applications in Reaction Classification. 2023 AIChE Annual Meeting, Orlando, FL
6. Vipul Mann, Shekhar Viswanath, Shankar Vaidyaraman, Jeyakumar Balakrishnan, Jon Dieringer, Venkat Venkatasubramanian. AI-Driven Drug Discovery and Manufacturing Using Automated Ontology-Based Information Extraction. 2022 AIChE Annual Meeting, Phoenix, AZ
5. Vipul Mann, Karoline Brito, Rafiqul Gani, Venkat Venkatasubramanian. Hybrid, Interpretable Machine Learning for Thermodynamic Property Estimation using Grammar2vec for Molecular Representation. 2022 AIChE Annual Meeting, Phoenix, AZ
4. Vipul Mann, Venkat Venkatasubramanian. Chemical Representations for Improving Retrosynthesis Prediction: Smiles-Grammar and Information Theory. CAST Director's Student Presentation Award Finalists (Invited Talks), 2021 AIChE Annual Meeting, Boston, MA
3. Vipul Mann, Venkat Venkatasubramanian. A Formal Grammar-Based Machine Learning Approach for Predicting Reaction Outcomes. 2020 Virtual AIChE Annual Meeting
2. Vipul Mann, Abhishek Sivaram, Laya Das, Venkat Venkatasubramanian. Optimal Communication Topologies for Particle Swarm Optimization under Hostile Environments. 2020 Virtual AIChE Annual Meeting
1. Vipul Mann, Arun Tangirala, Shankar Narasimhan. Linear Dynamic Model Identification and Data Reconciliation using Dynamic Iterative PCA (DIPCA). 2017 AIChE Spring Meeting, San Antonio, TX
9. Vipul Mann, Shekhar Viswanath, Shankar Vaidyaraman, Venkat Venkatasubramanian. Accelerating Drug Discovery and Development Using an Ontology-Based Machine Learning Framework. CAST Director's Student Presentation Award Finalists (Invited Talks), 2023 AIChE Annual Meeting, Orlando, FL
8. Vipul Mann, Kevin Zhang, Venkat Venkatasubramanian. Chemistry-Aware Retrosynthesis and Forward Reaction Prediction Using Smiles Grammar Tree Transformer. 2023 AIChE Annual Meeting, Orlando, FL
7. Vipul Mann, Venkat Venkatasubramanian. AI-Driven Hypergraph Network of Organic Chemistry: Applications in Reaction Classification. 2023 AIChE Annual Meeting, Orlando, FL
6. Vipul Mann, Shekhar Viswanath, Shankar Vaidyaraman, Jeyakumar Balakrishnan, Jon Dieringer, Venkat Venkatasubramanian. AI-Driven Drug Discovery and Manufacturing Using Automated Ontology-Based Information Extraction. 2022 AIChE Annual Meeting, Phoenix, AZ
5. Vipul Mann, Karoline Brito, Rafiqul Gani, Venkat Venkatasubramanian. Hybrid, Interpretable Machine Learning for Thermodynamic Property Estimation using Grammar2vec for Molecular Representation. 2022 AIChE Annual Meeting, Phoenix, AZ
4. Vipul Mann, Venkat Venkatasubramanian. Chemical Representations for Improving Retrosynthesis Prediction: Smiles-Grammar and Information Theory. CAST Director's Student Presentation Award Finalists (Invited Talks), 2021 AIChE Annual Meeting, Boston, MA
3. Vipul Mann, Venkat Venkatasubramanian. A Formal Grammar-Based Machine Learning Approach for Predicting Reaction Outcomes. 2020 Virtual AIChE Annual Meeting
2. Vipul Mann, Abhishek Sivaram, Laya Das, Venkat Venkatasubramanian. Optimal Communication Topologies for Particle Swarm Optimization under Hostile Environments. 2020 Virtual AIChE Annual Meeting
1. Vipul Mann, Arun Tangirala, Shankar Narasimhan. Linear Dynamic Model Identification and Data Reconciliation using Dynamic Iterative PCA (DIPCA). 2017 AIChE Spring Meeting, San Antonio, TX