جست‌وجوی استاد و پژوهشگر

David R. Koesمشاهده پروفایل

دانشیار

• Computational Drug Discovery
• Machine Learning in Biology
• Open Source Software
• +۳ مورد دیگر

David R. Koes is an Associate Professor in the Department of Computational and Systems Biology at the University of Pittsburgh, affiliated with the School of Medicine. He holds roles such as Associate Director of the Joint CMU-Pitt Computational Biology PhD Program (CPCB) and is involved in multiple graduate programs including Intelligent Systems and Computational Biomedicine. His research focuses on developing computational algorithms and systems for drug discovery, emphasizing open-source software and machine learning applications in biomedical data. Koes teaches courses like MSCBIO2025 (Bioinformatics Programming in Python) and MSCBIO2065 (Scalable Machine Learning for Big Data Biology). He has secured NIH funding (R35GM140753) and collaborated on projects with institutions like NVIDIA and Google Cloud. His lab develops tools such as GNINA, Pharmit, and 3Dmol.js, and actively contributes to open drug discovery initiatives. Education: PhD in Computer Science from Carnegie Mellon University (CMU). Research Interests: Leveraging computation and AI for drug design, molecular docking, pharmacophore modeling, and open science. Specific areas include developing scalable machine learning pipelines, virtual screening systems, and tools for 3D molecular analysis. Grants and Funding: Current NIH R35 grant and prior support from NSF, Relay Therapeutics, and others. His work emphasizes translating computational methods into practical drug discovery solutions. Lab and Teams: Directs a lab focused on computational drug discovery, collaborating with multiple academic and industry partners. Supervises graduate students and postdocs in projects spanning AI-driven drug design, molecular modeling, and software development.

Martin Burkeمشاهده پروفایل

استاد

• Organic Chemistry
• Small-Molecule Synthesis
• Molecular Prosthetics
• +۷ مورد دیگر

Martin Burke is the May and Ving Lee Professor for Chemical Innovation and Professor of Chemistry at the University of Illinois Urbana-Champaign , with additional appointments in Biochemistry, Biomedical & Translational Sciences, and multiple campus institutes including the Beckman Institute and the Carl R. Woese Institute for Genomic Biology. Education B.S. Johns Hopkins University , 1998 Ph.D. Harvard University , 2003 M.D. Harvard Medical School , 2003 Research Interests Burke’s program centers on molecular prosthetics : the design, synthesis and application of small molecules that replicate or replace missing or dysfunctional proteins. His group pioneered iterative cross-coupling (ICC) using MIDA-protected haloboronic acids to automate the construction of complex natural products and function-oriented small molecules. Current projects target ion-channel replacement in cystic fibrosis, iron-transport restoration in anemia, and non-toxic antifungals that overcome drug resistance. Scientific Awards & Honors National Academy of Medicine (2021) AAAS Fellow (2021) ASCI Member (2021) iCON Award (2019) Mukaiyama Award, Japan (2019) ACS Nobel Laureate Award for Graduate Education (2017) Thieme-IUPAC Prize in Synthetic Organic Chemistry (2014) Elias J. Corey Award (2013) Arthur C. Cope Scholar Award (2011) Research Output & Impact Burke has authored >120 peer-reviewed articles, >30 patents, and his work has been cited >20,000 times. High-impact publications in Nature , Science , and Angewandte Chemie have advanced automated synthesis, molecular prosthetics, and cystic fibrosis therapeutics. Laboratory & Training The Burke Laboratories house a multidisciplinary team of graduate students, post-doctoral researchers, and physician-scientists developing next-generation molecular prosthetics. The group is supported by NIH, NSF, private foundations, and industry partnerships aimed at democratizing molecular innovation.

Markus Heinonenمشاهده پروفایل

پژوهشگر ارشد

• Machine Learning
• Probabilistic Modeling
• Bayesian Inference
• +۵ مورد دیگر

Markus Heinonen is an Academy Research Fellow at Aalto University's Department of Computer Science within the School of Science. His academic position is tied to Harri Lähdesmäki's Professorship, focusing on probabilistic machine learning. He holds a Doctoral degree in Engineering and Technology from the University of Helsinki (2013). His research integrates probabilistic modeling , deep learning , and differential equations , with applications in computational biology, drug discovery, and biophysics. Key themes include Gaussian processes, Bayesian inference, generative models, and their use in understanding complex biological systems like immune cell behavior (e.g., T cell receptor analysis in aplastic anemia) and molecular design. He leads major projects such as the Deep Learning with Differential Equations initiative (2020–2025), exploring continuous-time models and physics-informed neural networks. His work bridges theory and application, evidenced by collaborations in diffusion models , optimal transport , and single-cell analysis . Publications span over 65 peer-reviewed outputs, with recent emphases on robust neural network training, multi-target molecular prediction, and interpretable drug design frameworks. His research contributes to UN Sustainable Development Goal 3 (Good Health) through advancements in disease modeling and therapeutic development. He has undertaken visiting research roles at the University of California, San Francisco (2017) and Telecom ParisTech (2013–2014). Media highlights include recognition for work on TCR-epitope prediction and AI-driven enzyme engineering.

Scott Hopkinsمشاهده پروفایل

استاد

• Physical Chemistry
• Machine Learning
• Mass Spectrometry
• +۲ مورد دیگر

Scott Hopkins is a Professor in the Department of Chemistry at the University of Waterloo, specializing in Physical Chemistry. His research integrates machine learning with experimental techniques to study ion mobility, mass spectrometry, and spectroscopic analysis. He directs the Hopkins Laboratory, focusing on computational predictions of chemical behaviors and molecular interactions. His work addresses fundamental questions in gas-phase chemistry, cluster formation, and analytical method development. Research interests span physical chemistry, computational modeling, and analytical instrumentation, with a strong emphasis on developing predictive tools for complex chemical systems. Recent investigations explore ion-solvent dynamics, fragmentation mechanisms, and machine-learning applications for spectral interpretation.

Mathias Niepertمشاهده پروفایل

استاد

• Artificial Intelligence
• Machine Learning
• Graph Neural Networks
• +۵ مورد دیگر

Mathias Niepert is a Professor at the Institute for Artificial Intelligence within the Faculty of Computer Science, Electrical Engineering and Information Technology at the University of Stuttgart. His research focuses on advancing machine learning techniques with applications in scientific computing, graph neural networks, and medical imaging. He is particularly known for contributions to physics-informed neural networks, equivariant models, and graph learning frameworks. Key research areas include: Scientific Machine Learning for PDEs and molecular modeling Graph neural networks and their theoretical limitations Medical vision-language models and multimodal learning Efficient neural network architectures (transformers, FNOs) Domain knowledge integration in deep learning His work often bridges theoretical foundations with practical applications, as evidenced by extensive publications (2018–2025) on topics like adaptive message passing, equivariant networks, and medical imaging systems. He has contributed to benchmark development through initiatives like PDEBench and pioneered methods for equivariant diffusion models and molecular representation learning. His current projects emphasize: Improving generalization in Fourier Neural Operators Addressing oversmoothing in graph networks Combining physics principles with neural architectures Medical AI applications through multimodal fusion

Liang Yingyuمشاهده پروفایل

دانشیار

• Machine Learning
• Optimization in Deep Learning
• Generalization in Neural Networks
• +۳ مورد دیگر

Dr. Yingyu Liang is an Associate Professor at the University of Hong Kong (HKU), affiliated with the Department of Computer Science and the Musketeers Foundation Institute of Data Science. Previously, he held an Associate Professor position at the University of Wisconsin-Madison and was a postdoc at Princeton University. He earned his PhD from Georgia Tech and holds M.S. and B.S. degrees from Tsinghua University. His research focuses on theoretical foundations of machine learning, particularly optimization and generalization in deep learning, robust machine learning, and practical applications. Key contributions include analyzing neural network feature learning, adversarial robustness, and contrastive learning efficiency. Education: PhD (Georgia Tech, 2014), M.S. (Tsinghua, 2010), B.S. (Tsinghua, 2008) Awards: NSF CAREER Award Labs/Groups: Research Group focused on theoretical ML and algorithm design Publications span top venues like NeurIPS, ICML, and ICLR, addressing topics such as deep learning theory, adversarial robustness, and graph representation learning.

Kjell Jornerمشاهده پروفایل

استادیار

• Digital Chemistry
• Computational Chemistry
• Machine Learning
• +۵ مورد دیگر

Kjell Jorner is an Assistant Professor of Digital Chemistry in the Institute for Chemical and Bioengineering at ETH Zurich's Department of Chemistry and Applied Biosciences. His research group focuses on integrating computational methods and machine learning to address challenges in chemical synthesis, materials design, and reaction prediction. Education: PhD from Uppsala University (Photochemistry of aromatic compounds) Postdoctoral studies at AstraZeneca UK (Reaction prediction using computational chemistry and ML) Postdoctoral studies at University of Toronto (Molecular design of catalysts and organic electronic materials) Research Interests: Professor Jorner's work bridges computational chemistry, machine learning, and experimental design. Key areas include: Development of quantum mechanics-machine learning hybrid approaches for reaction feasibility prediction Inverse molecular design of functional materials (e.g., singlet-fission systems) Computational catalyst optimization and high-throughput screening methods Digital tools for chemical education and cheminformatics Publication Trends (2023-2025): Recent articles demonstrate a strong focus on machine learning applications in chemistry, including reaction prediction algorithms, catalyst design frameworks, and automated molecular generation. A recurring theme is the development of computational tools to accelerate materials discovery and optimize chemical processes. Laboratory & Team: Leads the Digital Chemistry research group at ETH Zurich (HCI E 137) exploring computational approaches to chemical challenges.

• Bioinformatics
• Cheminformatics
• Machine Learning
• +۴ مورد دیگر

Dr. Victor Reys is a 30-year-old Researcher at the Utrecht University , affiliated with the College of Science and the Biomolecular Sciences group. His work focuses on NMR Spectroscopy and the application of Bio-Chemo-Informatics tools to understand living systems. Expertise: Bioinformatics, Machine Learning, Cheminformatics Skills: Python, HTML, Bash, JavaScript His research bridges Chemistry and Biology , emphasizing computational approaches to study small compound-protein interactions and regulatory mechanisms in life sciences. He holds a PhD from the University of Montpellier and is dedicated to advancing integrative bioinformatics methodologies.

• Graph Representation Learning
• Graph Neural Networks
• Deep Generative Models
• +۵ مورد دیگر

Jian Tang is an Assistant Professor at HEC Montréal and a core member of the Montreal Institute for Learning Algorithms (MILA). His research focuses on graph representation learning, generative models, and their applications in drug discovery and material science. Prior to this, he was a postdoctoral researcher at the University of Michigan and Carnegie Mellon University, and a researcher at Microsoft Research Asia (2014-2016). He has received several prestigious recognitions, including the Canada CIFAR Artificial Intelligence Chairs (CCAI Chair) and best paper nominations at WWW’16. His work on LINE (WWW’15) was recognized as the most cited paper in its year. Tang’s research spans theoretical foundations and practical systems, such as GraphVite for scalable graph embedding and TorchDrug for drug discovery. Key research interests include geometric deep learning for molecular structures, generative models for protein design, and neural-symbolic reasoning for knowledge graphs. He actively collaborates with leading biological labs and leverages industry partnerships for GPU resources. Recent publications emphasize molecular property prediction, 3D conformation generation, and algorithmic reasoning frameworks. He has secured grants from IBM/MILA, Amazon, and the National Research Council Canada, supporting projects like molecular pretraining and geometric representation learning. Tang teaches courses on graph representation learning and deep learning, and mentors a vibrant team of PhD and master’s students. His lab has developed impactful software tools like LINE, PTE, and LargeVis, widely used in the research community.

Francesca Grisoniمشاهده پروفایل

استادیار

• Artificial Intelligence
• Machine Learning
• Drug Discovery
• +۸ مورد دیگر

Francesca Grisoni serves as an Assistant Professor in the Department of Biomedical Engineering at Eindhoven University of Technology (TU/e), where she currently leads the Molecular Machine Learning team. She additionally holds appointments as an ICMS Core member and Associate Professor at EAISI (Eindhoven Artificial Intelligence Systems Institute), reflecting her cross-disciplinary role at the intersection of computational science and biomedical applications. Academic Background : Grisoni completed her Environmental Sciences degree and earned a Ph.D. in 2016 from the University of Milano-Bicocca, where her dissertation focused on interpretable machine learning for molecular property prediction. During doctoral studies, she conducted research at ETH Zurich's Department of Chemistry and Applied Biosciences and the U.S. EPA's National Center for Computational Toxicology. Ph.D., University of Milano-Bicocca, 2016 (Dissertation: Interpretable machine learning for molecular property prediction) Environmental Sciences, University of Milano-Bicocca Her research integrates artificial intelligence, chemistry, and biology to develop computational methods for drug discovery, emphasizing wet-lab experimental validation alongside algorithmic innovation. Key focus areas include overcoming activity cliffs in molecular machine learning, generative modeling for scaffold hopping, and AI-augmented decision-making in therapeutic development, with the ultimate goal of achieving 'better decisions faster' in drug discovery pipelines. Analysis of her recent 2025 publications reveals a concentrated trend toward chemical language models and generative deep learning frameworks, specifically addressing low-data drug discovery challenges through active learning and neural network architectures. These works bridge computer science with pharmacology, targeting bioactivity prediction, molecular representation, and enzyme design while maintaining strong ties to experimental validation. Scientific Awards : Lush Young Researcher Prize Early Career Award 2022 from the Dutch Royal Netherlands Academy of Arts and Sciences (KNAW) ERC Starting Grant (2022) Grants and Supervision : Dr. Grisoni secured the prestigious ERC Starting Grant in 2022 to advance her molecular machine learning research. Institutional records indicate she has supervised 7 students (as shown in TU/e's 'Supervised Work (7)' repository section), though specific names aren't provided in the source material. Her group maintains active industry collaborations, including past engagement with Bracco Pharmaceuticals. Laboratory and Team : The Molecular Machine Learning team operates under the ICMS and EAISI frameworks, merging computational AI development with experimental wet-lab validation. This collaborative unit focuses on fragment-based molecular design, chirality representation (evidenced by fragSMILES work), and high-throughput nanoparticle identification using machine learning, as highlighted in recent press coverage and datasets.

• Antibodies
• Bioinformatics
• Cheminformatics
• +۷ مورد دیگر

Dr. Ed E. Moret is an Associate Professor of Computational Medicinal Chemistry at Utrecht University, where he serves as Managing Director of the Utrecht Institute for Pharmaceutical Sciences. He is a member of the Departmental Executive Board and Chair of the Board of Examiners of the School of Pharmacy. His academic career spans over three decades with significant contributions to pharmaceutical sciences. Utrecht University, Utrecht Institute for Pharmaceutical Sciences School of Pharmacy, Department of Chemical Biology and Drug Discovery Managing Director since January 2010 Dr. Moret's educational background includes completing Gymnasium-b at Gymnasium Camphusianum in Gorinchem in 1979, followed by pharmacy studies at Utrecht University until 1988. He earned his PhD in 1993 with research on calculations and simulations of DNA-alkylating cytostatics under supervision of Prof. L.H.M. Janssen and Prof. J.P.A.E. Tollenaere. He also conducted postdoctoral research at the Scripps Research Institute with Prof. A.J. Olson. His primary research interests focus on molecular recognition, particularly in auto-immune diseases, with expertise spanning computational medicinal chemistry, computer-aided drug discovery, cheminformatics, and bioinformatics. Dr. Moret's work bridges the gap between theoretical calculations and experimental validation in drug design. His research portfolio demonstrates a consistent trajectory from fundamental molecular interactions to applied drug discovery, with particular emphasis on enzyme inhibitors, carbohydrate-protein interactions, and molecular recognition processes. Analysis of his publication record reveals a strong focus on structure-based drug design, with significant contributions to the development of inhibitors for enzymes like β-glucocerebrosidase, NNMT, and neuraminidase. His work spans multiple therapeutic areas including lysosomal storage disorders, cancer metabolism, and infectious diseases. The interdisciplinary nature of his research is evident in the integration of computational approaches with experimental validation across biochemistry, pharmacology, and medicinal chemistry. Teacher of the Year (awarded three times by Pharmacy students) Member of editorial boards for Medicines and Conceptuur journals Secretary of Board of FIGON (2016) Secretary of Raad voor de Farmaceutische Wetenschappen (2024) Member of Board of Stichting Farmaceutische Erfgoed (2024) Dr. Moret has been actively involved in educational innovation, developing and coordinating the master's programme Drug Innovation, the profile Drug Regulatory Sciences, and the Honours programme Pharmaceutical Sciences. He has taught courses for pharmacy, chemistry, UCU and medical sciences students, as well as PhD courses in bioinformatics and computer-aided drug discovery. His educational contributions include developing an inquiry-based elective course on drug discovery, for which he published educational research. He holds BKO and SKO teaching qualifications and participated in the Centre of Excellence in University Teaching program. As Managing Director of the Utrecht Institute for Pharmaceutical Sciences, Dr. Moret leads research initiatives across chemical biology, drug discovery, and pharmaceutical sciences. His leadership extends to multiple advisory and editorial roles within the pharmaceutical research community, reflecting his significant contributions to both academic and professional spheres of pharmaceutical sciences.

Karin Verspoorمشاهده پروفایل

استاد

• Artificial Intelligence in Medicine
• Biomedical Natural Language Processing
• Health Informatics
• +۳ مورد دیگر

Professor Karin Verspoor is the Dean of the School of Computing Technologies at RMIT University in Melbourne, Australia. She previously held roles as Director of Health Technologies and Deputy Head of the School of Computing and Information Systems at the University of Melbourne, and as Scientific Director of Health and Life Sciences at NICTA's Victoria Research Laboratory. Her research focuses on applying artificial intelligence methods to biomedical discovery and clinical decision support, particularly through natural language processing of clinical texts and biomedical literature. Affiliations: RMIT University (STEM College), Australian Alliance for Artificial Intelligence in Health (Victorian Node Lead) Industry Experience: Intelligenesis/Webmind Corp., Applied Semantics, Los Alamos National Laboratory, National ICT Australia Research Interests: Artificial Intelligence in Medicine Biomedical Natural Language Processing Health Informatics Computational Biology Cheminformatics Her work emphasizes cross-modal data integration, EHR analytics, and AI-driven clinical tools to address challenges in healthcare outcomes, musculoskeletal disorders, and infectious disease surveillance. Advising & Grants: Supervises research on AI-based decision-making frameworks, EHR data quality, and chemical knowledge extraction. Leads projects funded by initiatives like CANAIRI (Collaboration for Translational AI in Healthcare). Labs & Collaborations: Co-founder of the Australian Alliance for AI in Health, advancing national AI healthcare policy and translational research.

Brian Y. Chenمشاهده پروفایل

دانشیار

• Bioinformatics
• Structural Biology
• Computational Biology
• +۵ مورد دیگر

Dr. Brian Y. Chen is an Associate Professor and Doctoral Program Director in the Department of Computer Science & Engineering at Lehigh University. His research focuses on bioinformatics, structural biology, and machine learning applications in computational biology. He holds a Ph.D. in Computer Science from Rice University and B.A. degrees in Mathematics and Computer Science from Rutgers University. Dr. Chen's work emphasizes developing algorithms to analyze protein structures, protein-protein interactions, and ligand binding mechanisms. He has contributed to tools like DeepVASP-S and MechPPI, which explain molecular interactions and predict binding specificity. His recent projects include Alzheimer’s disease diagnosis using multimodal data and containerization frameworks for bioinformatics software. He previously served as a postdoctoral researcher in Barry Honig's Lab at Columbia University, where he contributed to the Center for Computational Biology and Bioinformatics. His research spans structural bioinformatics, computational methods for protein function prediction, and interdisciplinary applications in medicine and materials science. Key achievements include a nomination for Outstanding Mentorship (2017) and collaborative projects funded by the Army Research Lab and Lehigh University. His lab explores cutting-edge AI techniques for biomedical problems, including interpretable machine learning models and scalable bioinformatics pipelines.

• Computer-aided drug discovery
• Docking
• Virtual screening
• +۸ مورد دیگر

Garrett M. Morris is an Associate Professor in Systems Approaches to Biomedicine at the University of Oxford, affiliated with the Department of Statistics and Green Templeton College. He holds roles as Deputy Director of Graduate Studies, Co-Director of the SABS R³ Centre for Doctoral Training, and Research Fellow at Green Templeton College. His research focuses on computational chemistry, drug discovery, and AI integration in biomedicine. He earned his DPhil from Oxford under Prof. W. Graham Richards, with subsequent work at The Scripps Research Institute and Oxford spinouts like InhibOx and Crysalin. Research interests include protein-ligand docking, virtual screening, and machine learning applications in cheminformatics. Notable contributions include the AutoDock software and the FightAIDS@Home project. He co-organizes conferences like the Royal Society of Chemistry’s 'AI in Chemistry' and founded Comp Chem Kitchen. His lab, Oxford Protein Informatics Group (OPIG), develops novel methods for drug discovery and evaluates AI-based docking methods' validity (e.g., PoseBusters). Recent work critiques AI docking methods' physical plausibility and generalizability. He advises numerous graduate students in statistics and drug discovery, with alumni in academia, pharma, and venture capital. Publications span molecular generation, scoring functions, and computational tools for drug design. Collaborations emphasize reproducibility, responsible research, and cloud computing in biomedicine.

Andreas Benderمشاهده پروفایل

استاد

• Drug Discovery
• Artificial Intelligence
• Cheminformatics
• +۷ مورد دیگر

Prof. Andreas Bender is a Professor for Machine Learning in Medicine at the Department of Medicine, Khalifa University, Abu Dhabi. He focuses on integrating heterogeneous chemical, biological, and medical data for clinically relevant decision-making. PhD, University of Cambridge Diplom-Chemiker, University of Frankfurt His research interests include Drug Discovery , Artificial Intelligence , Cheminformatics , and Computational Biology , particularly in the context of life science data analysis and AI/ML applications. He has been involved in founding biotech companies such as Healx Ltd., PharmEnable Ltd., and Pangea Bio. His work bridges academic research and translational drug discovery, with a focus on in silico methods and solubilizing difficult-to-drug targets.