Molecular dynamics simulation with GFlowNets: machine learning the importance of energy estimators in computational chemistry and drug discovery

Breaking Math Podcast

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تمت الإضافة منذ قبل six عام

المحتوى المقدم من Breaking Math, Gabriel Hesch, and Autumn Phaneuf. يتم تحميل جميع محتويات البودكاست بما في ذلك الحلقات والرسومات وأوصاف البودكاست وتقديمها مباشرة بواسطة Breaking Math, Gabriel Hesch, and Autumn Phaneuf أو شريك منصة البودكاست الخاص بهم. إذا كنت تعتقد أن شخصًا ما يستخدم عملك المحمي بحقوق الطبع والنشر دون إذنك، فيمكنك اتباع العملية الموضحة هنا https://ar.player.fm/legal.

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Understanding the Elegant Math Behind Modern Machine Learning 1:14:43

منذ 3 أيام1:14:43

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قوائم

إعجاب

احب

1:14:43

Artificial intelligence is evolving at an unprecedented pace—what does that mean for the future of technology, venture capital, business, and even our understanding of ourselves? Award-winning journalist and writer Anil Ananthaswamy joins us for our latest episode to discuss his latest book Why Machines Learn: The Elegant Math Behind Modern AI . Anil helps us explore the journey and many breakthroughs that have propelled machine learning from simple perceptrons to the sophisticated algorithms shaping today’s AI revolution, powering GPT and other models. The discussion aims to demystify some of the underlying math that powers modern machine learning to help everyone grasp this technology impacting our lives, even if your last math class was in high school. Anil walks us through the power of scaling laws, the shift from training to inference optimization, and the debate among AI’s pioneers about the road to AGI—should we be concerned, or are we still missing key pieces of the puzzle? The conversation also delves into AI’s philosophical implications—could understanding how machines learn help us better understand ourselves? And what challenges remain before AI systems can truly operate with agency? If you enjoy this episode, please subscribe and leave us a review on your favorite podcast platform. Sign up for our newsletter at techsurgepodcast.com for exclusive insights and updates on upcoming TechSurge Live Summits. Links: Read Why Machines Learn, Anil’s latest book on the math behind AI https://www.amazon.com/Why-Machines-Learn-Elegant-Behind/dp/0593185749 Learn more about Anil Ananthaswamy’s work and writing https://anilananthaswamy.com/ Watch Anil Ananthaswamy’s TED Talk on AI and intelligence https://www.ted.com/speakers/anil_ananthaswamy Discover the MIT Knight Science Journalism Fellowship that shaped Anil’s AI research https://ksj.mit.edu/ Understand the Perceptron, the foundation of neural networks https://en.wikipedia.org/wiki/Perceptron Read about the Perceptron Convergence Theorem and its significance https://www.nature.com/articles/323533a0…

منذ عام واحد 28:23

MP3•منزل الحلقة

In this episode of Breaking Math, hosts Autumn and Gabriel take a deep dive into the paper “Towards Equilibrium Molecular Conformation Generation with GFlowNets” by Volokova et al., published in the Digital Discovery Journal by the Royal Society of Chemistry. They explore the cutting-edge intersection of molecular conformations and machine learning, comparing traditional methods like molecular dynamics and cheminformatics with the innovative approach of Generative Flow Networks (GFlowNets) for molecular conformation generation.

The episode covers empirical results that showcase the effectiveness of GFlowNets in computational chemistry, their scalability, and the role of energy estimators in advancing fields like drug discovery. Tune in to learn how machine learning is transforming the way we understand molecular structures and driving breakthroughs in chemistry and pharmaceuticals.

Keywords: molecular conformations, machine learning, GFlowNets, computational chemistry, drug discovery, molecular dynamics, cheminformatics, energy estimators, empirical results, scalability, math, mathematics, physics, AI

Become a patron of Breaking Math for as little as a buck a month
You can find the paper “Towards equilibrium molecular conformation generation with GFlowNets” by Volokova et al in Digital Discovery Journal by the Royal Society of Chemistry.

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Follow Gabe on Twitter.

Become a guest here

email: breakingmathpodcast@gmail.com

152 حلقات

Molecular dynamics simulation with GFlowNets: machine learning the importance of energy estimators in computational chemistry and drug discovery

Breaking Math Podcast

70 subscribers

published منذ عام واحد

MP3•منزل الحلقة

Follow Breaking Math on Twitter, Instagram, LinkedIn, Website, YouTube, TikTok

Follow Autumn on Twitter and Instagram

Follow Gabe on Twitter.

Become a guest here

email: breakingmathpodcast@gmail.com

152 حلقات

كل الحلقات

1
What is Time? 1:11:52

منذ 4 أيام1:11:52

1:11:52

In this episode of Breaking Math, Autumn and Andrew Novick delve into the intricate world of timekeeping, exploring the significance of precise time measurement in modern technology. They discuss the evolution from traditional atomic clocks to cutting-edge optical clocks, the critical role of time in various industries, and the implications of time on fundamental physics, including Einstein's theories. The conversation also touches on the quirky concept of leap seconds and the future advancements in timekeeping technology, emphasizing the relative nature of time and its perception. You can learn more about Time at time.gov and NIST at nist.gov. All opinions are of the individual scientist and do not reflect the opinions of NIST or the federal Government. Subscribe to Breaking Math wherever you get your podcasts. Become a patron of Breaking Math for as little as a buck a month Follow Breaking Math on Twitter , Instagram , LinkedIn , Website , YouTube , TikTok Follow Autumn on Twitter and Instagram Follow Gabe on Twitter . Become a guest here email: breakingmathpodcast@gmail.com…

1
What is Measurement? 7:12

منذ 12 يومًا7:12

7:12

Summary This episode of Breaking Math explores the fundamental concept of measurement, its importance in daily life, and the necessity for standardized units. The discussion highlights the role of the International System of Units (SI) and the National Institute of Standards and Technology (NIST) in maintaining measurement accuracy. It also touches on historical measurement failures and the evolution of measurement definitions, emphasizing the future of measurement in technology and science. Subscribe to Breaking Math wherever you get your podcasts. Become a patron of Breaking Math for as little as a buck a month Follow Breaking Math on Twitter , Instagram , LinkedIn , Website , YouTube , TikTok Follow Autumn on Twitter and Instagram Follow Gabe on Twitter . Become a guest here email: breakingmathpodcast@gmail.com…

1
How Analytics Can Revolutionize Affordable Energy 41:08

منذ 15 weeks41:08

41:08

In this episode, Dr. Destine Nock, CEO of Peoples Energy Analytics and a Professor at Carnegie Mellon University, joins Autumn to dive deep into the world of energy equity. They explore how cutting-edge data analytics are revolutionizing the landscape of affordable energy access. As the global demand for sustainable energy solutions continues to grow, the need to ensure fair and inclusive energy distribution becomes more critical than ever. Together, our hosts break down how data-driven insights are being leveraged to develop and implement policies that make energy more accessible to underserved communities, tearing down socioeconomic barriers and paving the way for a more equitable future. Dr. Nock and Autumn discuss the powerful role that advanced analytics play in everything from analyzing consumption patterns to optimizing renewable energy distribution. They explore real-world case studies, highlight key initiatives, and speak with experts who are at the forefront of these transformative efforts. By the end of this episode, you’ll understand how strategic use of data can drive lasting change and help us build a world where energy is not a privilege but a right accessible to all. Subscribe to Breaking Math wherever you get your podcasts. Become a patron of Breaking Math for as little as a buck a month Follow Dr. Destenie Nock on LinkedIn and on her website . Check out Peoples Energy Analytics as well. Follow Breaking Math on Twitter , Instagram , LinkedIn , Website , YouTube , TikTok Follow Autumn on Twitter and Instagram Follow Gabe on Twitter . Become a guest here email: breakingmathpodcast@gmail.com…

1
What is Chaos Theory? 13:00

منذ 16 weeks13:00

13:00

In this captivating episode of Breaking Math, hosts Gabriel and Autumn dive deep into chaos theory—a fascinating branch of mathematics that explores the behavior of complex systems highly sensitive to initial conditions. They break down the butterfly effect, revealing how tiny variations can lead to major consequences and discuss the inherent unpredictability in weather forecasting and the financial markets. The episode also uncovers chaos theory’s influence on human physiology, such as heart rate variability, and the mathematical beauty of fractals. Additionally, the hosts explore philosophical viewpoints, emphasizing how accepting life’s uncertainties can foster adaptability and resilience. Key Takeaways: Chaos Theory: Small actions can trigger significant outcomes, impacting everything from nature to human-made systems. Butterfly Effect: Demonstrates how tiny differences in initial conditions can lead to vastly different outcomes. Weather Forecasting: An excellent real-world illustration of chaos theory, showing how unpredictable weather can be. Financial Markets: A reminder of the chaotic, complex forces that drive economic shifts and unpredictability. Human Physiology: Chaos theory sheds light on natural processes, like the variability of heart rhythms. Fractals: These intricate patterns showcase self-similarity and are visually striking examples of chaos in nature. Philosophical Implications: Embracing chaos and uncertainty equips us to be more adaptable and creative. Life's Unpredictability: A reflection of chaotic systems, reminding us to value flexibility. Interconnectedness: Understanding chaos theory enhances our appreciation of how interwoven our world truly is. Keywords: Chaos Theory, Butterfly Effect, Weather Forecasting, Economics, Fractals, Unpredictability, Complex Systems, Human Physiology, Philosophical Implications, Adaptability. Become a patron of Breaking Math for as little as a buck a month Follow Breaking Math on Twitter , Instagram , LinkedIn , Website , YouTube , TikTok Follow Autumn on Twitter and Instagram Follow Gabe on Twitter . Become a guest here email: breakingmathpodcast@gmail.com…

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AI in the Lab: How GPT-4 is Changing Molecules and Models 12:11

منذ 17 weeks12:11

12:11

In this episode of Breaking Math , we dive deep into the transformative power of large language models (LLMs) like GPT-4 in the fields of chemistry and materials science, based on the article "14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon" by Jablonka et al. from the Digital Discovery Journal . Discover how AI is revolutionizing scientific research with predictive modeling, lab automation, natural language interfaces, and data extraction from research papers. We explore how these models are streamlining workflows, accelerating discovery, and even reshaping education with personalized AI tutors. Tune in to learn about real-world examples from a hackathon where scientists used LLMs to tackle some of the most pressing challenges in materials science and chemistry—and what this means for the future of scientific innovation. Keywords: GPT-4, large language models, AI in chemistry, AI in materials science, predictive modeling, lab automation, AI in education, natural language processing, LLM hackathon, scientific research, molecular properties, Digital Discovery Journal, Jablonka Become a patron of Breaking Math for as little as a buck a month Follow Breaking Math on Twitter , Instagram , LinkedIn , Website , YouTube , TikTok Follow Autumn on Twitter and Instagram Follow Gabe on Twitter . Become a guest here email: breakingmathpodcast@gmail.com…

1
The Fluid Dynamics of Sheep 15:08

منذ 18 weeks15:08

15:08

In this episode of Breaking Math , we explore the unexpected link between sheep herding and fluid dynamics! Did you know that the way sheep move in a herd is governed by the same mathematical principles as water flowing in a river? By following simple rules of alignment, cohesion, and separation, sheep create a coordinated, fluid-like movement that scientists can model to predict behavior. Join us as we break down how these principles apply not only to animal herds but also to real-world applications like robotics, autonomous vehicles, and crowd management. Whether you're a math lover, curious about animal behavior, or fascinated by the science behind traffic flow, this episode reveals the incredible power of mathematics in nature. Don’t forget to subscribe for more insights into the surprising connections between math and the world around us! Timestamps: 00:00 - Introduction to Sheep Herding and Fluid Dynamics 02:15 - What is Fluid Dynamics? 06:30 - How Sheep Behave Like Particles in a Fluid 10:45 - Mathematical Models of Herding Behavior 16:20 - Real-world Applications: From Farming to Robotics 20:55 - Conclusion & Key Takeaways Tags: #BreakingMath #FluidDynamics #AnimalBehavior #MathInNature #SheepHerding #Robotics #ScienceExplained #EmergentBehavior Become a patron of Breaking Math for as little as a buck a month Follow Breaking Math on Twitter , Instagram , LinkedIn , Website , YouTube , TikTok Follow Autumn on Twitter and Instagram Follow Gabe on Twitter . Become a guest here email: breakingmathpodcast@gmail.com…

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The Discovery of the Largest Prime Number: M136279841 8:06

منذ 19 weeks8:06

8:06

In this exciting episode of Breaking Math , we explore the groundbreaking discovery of the largest prime number ever found — M136279841 , a Mersenne prime with over 41 million digits ! Join us as we dive deep into the story behind this astonishing mathematical achievement, led by Luke Durant , a volunteer from the Great Internet Mersenne Prime Search (GIMPS) project. Discover how Mersenne primes work, why they’re so important to the world of mathematics, and how cutting-edge technology like GPUs has revolutionized the search for these massive numbers. We also discuss the critical role that prime numbers play in cryptography and online security, making this discovery relevant far beyond just the realm of theoretical mathematics. Learn about the global collaborative effort that made this record-breaking discovery possible, and find out how you can join the hunt for the next giant prime! Whether you're a math enthusiast, a tech geek, or just curious about the wonders of numbers, this episode is packed with insights that will inspire you to think about prime numbers in a whole new way. Key Takeaways: The discovery of M136279841 , a prime number with 41,024,320 digits . The role of Luke Durant and the GIMPS project in pushing the boundaries of prime number research. How GPUs are transforming the way we discover massive primes. The importance of prime numbers in modern cryptography and technology. The connection between Mersenne primes and perfect numbers . Links Mentioned: Join the GIMPS project and search for the next prime: www.mersenne.org/download Learn more about Mersenne primes: Mersenne Prime History Become a patron of Breaking Math for as little as a buck a month Follow Breaking Math on Twitter , Instagram , LinkedIn , Website , YouTube , TikTok Follow Autumn on Twitter and Instagram Follow Gabe on Twitter . Become a guest here email: breakingmathpodcast@gmail.com…

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Exploring GFlowNets and AI-Driven Material Discovery for Carbon Capture 10:48

منذ 19 weeks10:48

10:48

In this episode of Breaking Math, hosts Gabriel Hesch and Autumn Phaneuf dive into the cutting-edge world of Generative Flow Networks (GFlowNets) and their role in artificial intelligence and material science. The discussion centers on how GFlowNets are revolutionizing the discovery of new materials for carbon capture, offering a powerful alternative to traditional AI models. Learn about the mechanics of GFlowNets, their advantages, and the groundbreaking results in developing materials with enhanced CO2 absorption capabilities. The episode also explores the future potential of GFlowNets in AI-driven material discovery and beyond, emphasizing their transformative impact on carbon capture technology and sustainable innovation. Become a patron of Breaking Math for as little as a buck a month You can find the paper “Discovery of novel reticular materials for carbon dioxide capture using GFlowNets” by Cipcigan et al in Digital Discovery Journal by the Royal Society of Chemistry . Follow Breaking Math on Twitter , Instagram , LinkedIn , Website , YouTube , TikTok Follow Autumn on Twitter and Instagram Follow Gabe on Twitter . Become a guest here email: breakingmathpodcast@gmail.com…

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Victorian Era Spooky Scientists & Paranormal Activity 23:25

منذ 20 weeks23:25

23:25

Explore the intriguing intersection of science and spiritualism in the Victorian era . This episode uncovers how prominent scientists like Michael Faraday , William James , and Marie & Pierre Curie engaged with supernatural phenomena and the rise of spiritualism . Discover the scientific efforts to debunk or understand paranormal activities , and how these investigations shaped modern science. Dive into the fascinating legacy of this 19th-century movement and its lasting impact on today's scientific inquiries into the unknown. Perfect for fans of history, science, and the supernatural . Keywords: Victorian era, spiritualism, science, supernatural, Michael Faraday, William James, Alfred Russell Wallace, Curies, Eleanor Sidgwick, idiomotor effect Become a patron of Breaking Math for as little as a buck a month Follow Breaking Math on Twitter , Instagram , LinkedIn , Website , YouTube , TikTok Follow Autumn on Twitter and Instagram Follow Gabe on Twitter . Become a guest here email: breakingmathpodcast@gmail.com…

1
Is AI Conscious? 33:22

منذ 21 weeks33:22

33:22

AI & Consciousness: Philosophical Debates, Ethical Implications & the Future of Conscious Machines In this episode of Breaking Math, hosts Autumn and Gabriel explore the intricate relationship between artificial intelligence (AI) and consciousness. Delve into historical perspectives, philosophical debates, and the ethical questions surrounding the creation of conscious machines. Key topics include the evolution of AI, challenges in defining and testing consciousness, and the potential rights of AI beings. We also examine the Turing Test, the debate between strong AI vs. weak AI, and concepts like personhood and integrated information theory. Perfect for anyone interested in AI ethics, the nature of consciousness, and the responsibilities of advanced AI technology. Keywords: AI, consciousness, Turing test, strong AI, weak AI, ethics, philosophy, personhood, integrated information theory, neural networks Become a patron of Breaking Math for as little as a buck a month Follow Breaking Math on Twitter , Instagram , LinkedIn , Website , YouTube , TikTok Follow Autumn on Twitter and Instagram Follow Gabe on Twitter . Become a guest here email: breakingmathpodcast@gmail.com…

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Molecular dynamics simulation with GFlowNets: machine learning the importance of energy estimators in computational chemistry and drug discovery 28:23

منذ 22 weeks28:23

28:23

In this episode of Breaking Math , hosts Autumn and Gabriel take a deep dive into the paper “Towards Equilibrium Molecular Conformation Generation with GFlowNets” by Volokova et al. , published in the Digital Discovery Journal by the Royal Society of Chemistry . They explore the cutting-edge intersection of molecular conformations and machine learning , comparing traditional methods like molecular dynamics and cheminformatics with the innovative approach of Generative Flow Networks (GFlowNets) for molecular conformation generation. The episode covers empirical results that showcase the effectiveness of GFlowNets in computational chemistry , their scalability , and the role of energy estimators in advancing fields like drug discovery . Tune in to learn how machine learning is transforming the way we understand molecular structures and driving breakthroughs in chemistry and pharmaceuticals . Keywords: molecular conformations, machine learning, GFlowNets, computational chemistry, drug discovery, molecular dynamics, cheminformatics, energy estimators, empirical results, scalability, math, mathematics, physics, AI Become a patron of Breaking Math for as little as a buck a month You can find the paper “Towards equilibrium molecular conformation generation with GFlowNets” by Volokova et al in Digital Discovery Journal by the Royal Society of Chemistry . Follow Breaking Math on Twitter , Instagram , LinkedIn , Website , YouTube , TikTok Follow Autumn on Twitter and Instagram Follow Gabe on Twitter . Become a guest here email: breakingmathpodcast@gmail.com…

1
Do Plants Know Math? 56:26

منذ 23 weeks56:26

56:26

Mathematical Patterns in Plants: Fibonacci, Golden Ratio & Nature's Hidden Math with Christophe Gole & Nancy Pick In this episode of Breaking Math, host Autumn interviews authors Christophe Gole and Nancy Pick about the captivating world of mathematical patterns in plants, inspired by their book Do Plants Know Math?. Explore the intersection of mathematics and biology as they discuss the Fibonacci sequence, the golden ratio, and spiral formations that reveal nature's mathematical beauty. Learn about the optimization of plant structures, the role of women in mathematics, and get recommendations for further reading. Topics include phyllotaxis, fractals, and their connections to AI, physics, and topology. Keywords: mathematics, biology, plant math, Fibonacci, phylotaxis, spirals, golden ratio, fractals, nature, science, women in math,topology, ai, physics, math, plants, gardening Become a patron of Breaking Math for as little as a buck a month You can connect with Christophe Gole and Nancy Pick on LinkedIn, and find their Book “Do Plants Know Math?” on Amazon. Follow Breaking Math on Twitter , Instagram , LinkedIn , Website , YouTube , TikTok Follow Autumn on Twitter and Instagram Follow Gabe on Twitter . Become a guest here email: breakingmathpodcast@gmail.com…

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Mapmatics: A Mathematician's Guide to Navigating the World with Maps with Paulina Rowinska 57:59

منذ 24 weeks57:59

57:59

Math & Cartography: Dr. Paula Rowinska on Map Projections, Gerrymandering & Real-World Math In this episode of Breaking Math, host Autumn interviews Dr. Paula Rowinska about her unique journey from earning a PhD in mathematics to writing about math and cartography. They discuss the fascinating connection between map-making and mathematics, debunking misconceptions about map projections and exploring key topics like the coastline paradox, gerrymandering, and the traveling salesman problem. Learn how these mathematical concepts play a crucial role in areas like crime analysis, geopolitics, and more. Perfect for enthusiasts of math, cartography, and real-world problem-solving. The conversation also celebrates the contributions of underrepresented women in mathematics and underscores the importance of math in everyday life. Tune in to discover how mathematics shapes our understanding of the world through cartography , topology , and even AI . Keywords: mathematics, cartography, map projections, coastline paradox, gerrymandering, women in math, traveling salesman problem, crime analysis, topology, metric map, ai, physics, math Become a patron of Breaking Math for as little as a buck a month Follow Dr. Paula Rowinska at paulinarowinska.com and @PaulaRowinska on Twitter. You can also find her book Mapmatics on Amazon. Follow Breaking Math on Twitter , Instagram , LinkedIn , Website , YouTube , TikTok Follow Autumn on Twitter and Instagram Follow Gabe on Twitter . Become a guest here email: breakingmathpodcast@gmail.com…

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The Intentional Engineer (with Jeff Perry) 55:34

منذ 25 weeks55:34

55:34

In this conversation, Gabriel and Autumn interview Jeff Perry, a career coach and author of the book 'The Intentional Engineer'. They discuss the importance of being intentional in one's career, understanding one's passions and skills, and building a strong professional network. Jeff shares his journey from being an engineer to becoming an engineer coach and offers advice on how to navigate career transitions. They also explore the concept of 'genius zones' and how to identify and leverage one's unique strengths and talents. In this conversation, Jeff discusses the concept of the zone of incompetence, competence, excellence, and genius. They share personal anecdotes and examples to illustrate these zones and emphasize the importance of self-awareness and collaboration. They also touch on the role of mindset in driving behavior and results, particularly in the context of engineering and tech careers. Jeff offers coaching and resources for individuals looking to make intentional career shifts or upgrades. Keywords: career, intentionality, engineering, skills, passions, network, genius zones, strengths, talents, zone of incompetence, zone of competence, zone of excellence, zone of genius, self-awareness, collaboration, mindset, engineering, tech careers, intentional career shifts Subscribe to Breaking Math wherever you get your podcasts. Become a patron of Breaking Math for as little as a buck a month Follow Jeff Perry on LinkedIn or learn more at jeff-perry.com . You can also find his book The Intentional Engineer, on Amazon . Follow Breaking Math on Twitter , Instagram , LinkedIn , Website , YouTube , TikTok Follow Autumn on Twitter and Instagram Follow Gabe on Twitter . Become a guest here email: breakingmathpodcast@gmail.com…

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Math for English Majors with Ben Orlin 58:44

منذ 26 weeks58:44

58:44

Math & Language: Creativity, Quantification, and Making Math Accessible with Ben Orlin In this episode of Breaking Math , hosts sit down with Ben Orlin , author of Math for English Majors and Math with Bad Drawings , to explore the intersection of math and language . Discover the unique skill sets required for mathematics and creativity , how math education can be made more accessible, and the role of quantification in empowering individuals across various fields, including literature and the arts . The conversation highlights the historical contributions of women in math , including the impact of Einstein’s wife on his work. Ben also shares insights into his writing process and the challenges of making math relatable to a broad audience. Learn how mathematical thinking can enhance one's appreciation for literature and the world. Keywords: math, language, skill sets, math education, accessibility, quantification, power of math, women in math, Einstein's wife, math, literature, book, writing, perspective, abstraction, relationships Subscribe to Breaking Math wherever you get your podcasts. Become a patron of Breaking Math for as little as a buck a month Follow Ben Orlin on Twitter , and on his websites mathwithbaddrawings.com and mathgameswithbaddrawings.com and find his book “Math for English Majors” on Amazon Follow Breaking Math on Twitter , Instagram , LinkedIn , Website , YouTube , TikTok Follow Autumn on Twitter and Instagram Follow Gabe on Twitter . Become a guest here email: breakingmathpodcast@gmail.com…

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