arXiv subjects

Kevin Tran

Publications and source records attributed to Kevin Tran.

12 recordsLinked to original sources

arXiv2026

Synthesizing like a chemist: an iterative, feedback-driven loop for materials discovery

Most computationally predicted materials are never synthesized because conventional synthesis optimization is slow, expertise-dependent, and iterative. Here we present a closed-loop framework that automates this expert workflow by placing human tacit knowledge in the loop through a large language model (LLM) that distills synthesis knowledge from the literature, high-throughput hyperspectral imaging for rapid film evaluation, and multi-objective Bayesian optimization guided by experimental feedback. In a paired optimization campaign, LLM-assisted initialization produced more Pareto-optimal samples and higher hypervolume than a Latin hypercube sampling baseline at matched trial counts, and this advantage persisted throughout iterative optimization. We demonstrate the framework by synthesizing the previously unreported perovskite-inspired compound Rb3BiI6 as thin films and validating the optimized films by optical bandgap analysis and X-ray diffraction. The framework transforms synthesis prediction from single-shot recommendation to iterative learning, providing a generalizable strategy to accelerate automated and fully autonomous experimental materials discovery.

cond-mat.mtrl-sci↗

arXiv2026

Bridging electrode preparation and electrocatalyst performance with physics-based causal AI

State-of-the-art artificial intelligence (AI) and Machine-Learning (ML) tools have not yet enabled rapid design of next-generation materials. Detailed physical understanding of how material properties affect device performance is required to advance materials development. For example, optimization of ink parameters for electrocatalysts has no known physical mathematical model and thus insights are difficult to translate from material studies to device studies. Herein, we demonstrate how to use the emerging AI tool, physics-based structural causal models (SCMs), to extract quantitative causative insights from complex heterogeneous electrochemical systems with small (n < 10), but multi-modal datasets (modes > 10). Our SCM quantitatively separates the role that varying the support-to-catalyst ratios and total material loadings plays on catalytic performance. The proof of concept model developed in this work enables root-cause-analysis on the cyclic voltammograms of manganese-antimony oxide oxygen reduction electrocatalysts on Vulcan carbon supports tested in alkaline media using a rotating disc electrode device configuration. Our preliminary causal analyses quantitatively disentangle how the catalyst performance is affected by the number of active sites versus the thickness of the electrode. To the best of our knowledge, this is the first demonstration of physics-based SCMs applied to electrochemical materials and their performance.

cond-mat.mtrl-sci↗

arXiv2026

An optimization problem for triangles

We consider the problem of optimizing the product of the distances from a given point in a triangle to each vertex. There are two possible cases in general. For isosceles triangles, we explicitly show exactly when both cases occur.

math.MG↗

arXiv2023

SeamlessM4T: Massively Multilingual & Multimodal Machine Translation

What does it take to create the Babel Fish, a tool that can help individuals translate speech between any two languages? While recent breakthroughs in text-based models have pushed machine translation coverage beyond 200 languages, unified speech-to-speech translation models have yet to achieve similar strides. More specifically, conventional speech-to-speech translation systems rely on cascaded systems that perform translation progressively, putting high-performing unified systems out of reach. To address these gaps, we introduce SeamlessM4T, a single model that supports speech-to-speech translation, speech-to-text translation, text-to-speech translation, text-to-text translation, and automatic speech recognition for up to 100 languages. To build this, we used 1 million hours of open speech audio data to learn self-supervised speech representations with w2v-BERT 2.0. Subsequently, we created a multimodal corpus of automatically aligned speech translations. Filtered and combined with human-labeled and pseudo-labeled data, we developed the first multilingual system capable of translating from and into English for both speech and text. On FLEURS, SeamlessM4T sets a new standard for translations into multiple target languages, achieving an improvement of 20% BLEU over the previous SOTA in direct speech-to-text translation. Compared to strong cascaded models, SeamlessM4T improves the quality of into-English translation by 1.3 BLEU points in speech-to-text and by 2.6 ASR-BLEU points in speech-to-speech. Tested for robustness, our system performs better against background noises and speaker variations in speech-to-text tasks compared to the current SOTA model. Critically, we evaluated SeamlessM4T on gender bias and added toxicity to assess translation safety. Finally, all contributions in this work are open-sourced and accessible at https://github.com/facebookresearch/seamless_communication

cs.CL↗

arXiv2022

Speech-to-Speech Translation For A Real-world Unwritten Language

We study speech-to-speech translation (S2ST) that translates speech from one language into another language and focuses on building systems to support languages without standard text writing systems. We use English-Taiwanese Hokkien as a case study, and present an end-to-end solution from training data collection, modeling choices to benchmark dataset release. First, we present efforts on creating human annotated data, automatically mining data from large unlabeled speech datasets, and adopting pseudo-labeling to produce weakly supervised data. On the modeling, we take advantage of recent advances in applying self-supervised discrete representations as target for prediction in S2ST and show the effectiveness of leveraging additional text supervision from Mandarin, a language similar to Hokkien, in model training. Finally, we release an S2ST benchmark set to facilitate future research in this field. The demo can be found at https://huggingface.co/spaces/facebook/Hokkien_Translation .

cs.CL↗

arXiv2021

CheXseen: Unseen Disease Detection for Deep Learning Interpretation of Chest X-rays

We systematically evaluate the performance of deep learning models in the presence of diseases not labeled for or present during training. First, we evaluate whether deep learning models trained on a subset of diseases (seen diseases) can detect the presence of any one of a larger set of diseases. We find that models tend to falsely classify diseases outside of the subset (unseen diseases) as "no disease". Second, we evaluate whether models trained on seen diseases can detect seen diseases when co-occurring with diseases outside the subset (unseen diseases). We find that models are still able to detect seen diseases even when co-occurring with unseen diseases. Third, we evaluate whether feature representations learned by models may be used to detect the presence of unseen diseases given a small labeled set of unseen diseases. We find that the penultimate layer of the deep neural network provides useful features for unseen disease detection. Our results can inform the safe clinical deployment of deep learning models trained on a non-exhaustive set of disease classes.

cs.CV↗

arXiv2021

Computational catalyst discovery: Active classification through myopic multiscale sampling

The recent boom in computational chemistry has enabled several projects aimed at discovering useful materials or catalysts. We acknowledge and address two recurring issues in the field of computational catalyst discovery. First, calculating macro-scale catalyst properties is not straight-forward when using ensembles of atomic-scale calculations (e.g., density functional theory). We attempt to address this issue by creating a multiscale model that estimates bulk catalyst activity using adsorption energy predictions from both density functional theory and machine learning models. The second issue is that many catalyst discovery efforts seek to optimize catalyst properties, but optimization is an inherently exploitative objective that is in tension with the explorative nature of early-stage discovery projects. In other words: why invest so much time finding a "best" catalyst when it is likely to fail for some other, unforeseen problem? We address this issue by relaxing the catalyst discovery goal into a classification problem: "What is the set of catalysts that is worth testing experimentally?" Here we present a catalyst discovery method called myopic multiscale sampling, which combines multiscale modeling with automated selection of density functional theory calculations. It is an active classification strategy that seeks to classify catalysts as "worth investigating" or "not worth investigating" experimentally. Our results show a ~7-16 times speedup in catalyst classification relative to random sampling. These results were based on offline simulations of our algorithm on two different datasets: a larger, synthesized dataset and a smaller, real dataset.

physics.chem-ph↗

arXiv2020

A Systematic Approach to Surveillance and Detection of Hierarchical Healthcare Cost Drivers and Utilization Offsets

There is strong interest among healthcare payers to identify emerging healthcare cost drivers to support early intervention. However, many challenges arise in analyzing large, high dimensional, and noisy healthcare data. In this paper, we propose a systematic approach that utilizes hierarchical search strategies and enhanced statistical process control (SPC) algorithms to surface high impact cost drivers. Our approach aims to provide interpretable, detailed, and actionable insights of detected change patterns attributing to multiple clinical factors. We also proposed an algorithm to identify comparable treatment offsets at the population level and quantify the cost impact on their utilization changes. To illustrate our approach, we apply it to the IBM Watson Health MarketScan Commercial Database and organized the detected emerging drivers into 5 categories for reporting. We also discuss some findings in this analysis and potential actions in mitigating the impact of the drivers.

stat.AP↗

arXiv2020

The Open Catalyst 2020 (OC20) Dataset and Community Challenges

Catalyst discovery and optimization is key to solving many societal and energy challenges including solar fuels synthesis, long-term energy storage, and renewable fertilizer production. Despite considerable effort by the catalysis community to apply machine learning models to the computational catalyst discovery process, it remains an open challenge to build models that can generalize across both elemental compositions of surfaces and adsorbate identity/configurations, perhaps because datasets have been smaller in catalysis than related fields. To address this we developed the OC20 dataset, consisting of 1,281,040 Density Functional Theory (DFT) relaxations (~264,890,000 single point evaluations) across a wide swath of materials, surfaces, and adsorbates (nitrogen, carbon, and oxygen chemistries). We supplemented this dataset with randomly perturbed structures, short timescale molecular dynamics, and electronic structure analyses. The dataset comprises three central tasks indicative of day-to-day catalyst modeling and comes with pre-defined train/validation/test splits to facilitate direct comparisons with future model development efforts. We applied three state-of-the-art graph neural network models (CGCNN, SchNet, Dimenet++) to each of these tasks as baseline demonstrations for the community to build on. In almost every task, no upper limit on model size was identified, suggesting that even larger models are likely to improve on initial results. The dataset and baseline models are both provided as open resources, as well as a public leader board to encourage community contributions to solve these important tasks.

cond-mat.mtrl-sci↗

arXiv2020

An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage

Scalable and cost-effective solutions to renewable energy storage are essential to addressing the world's rising energy needs while reducing climate change. As we increase our reliance on renewable energy sources such as wind and solar, which produce intermittent power, storage is needed to transfer power from times of peak generation to peak demand. This may require the storage of power for hours, days, or months. One solution that offers the potential of scaling to nation-sized grids is the conversion of renewable energy to other fuels, such as hydrogen or methane. To be widely adopted, this process requires cost-effective solutions to running electrochemical reactions. An open challenge is finding low-cost electrocatalysts to drive these reactions at high rates. Through the use of quantum mechanical simulations (density functional theory), new catalyst structures can be tested and evaluated. Unfortunately, the high computational cost of these simulations limits the number of structures that may be tested. The use of machine learning may provide a method to efficiently approximate these calculations, leading to new approaches in finding effective electrocatalysts. In this paper, we provide an introduction to the challenges in finding suitable electrocatalysts, how machine learning may be applied to the problem, and the use of the Open Catalyst Project OC20 dataset for model training.

cond-mat.mtrl-sci↗

arXiv2019

Methods for comparing uncertainty quantifications for material property predictions

Data science and informatics tools have been proliferating recently within the computational materials science and catalysis fields. This proliferation has spurned the creation of various frameworks for automated materials screening, discovery, and design. Underpinning these frameworks are surrogate models with uncertainty estimates on their predictions. These uncertainty estimates are instrumental for determining which materials to screen next, but the computational catalysis field does not yet have a standard procedure for judging the quality of such uncertainty estimates. Here we present a suite of figures and performance metrics derived from the machine learning community that can be used to judge the quality of such uncertainty estimates. This suite probes the accuracy, calibration, and sharpness of a model quantitatively. We then show a case study where we judge various methods for predicting density-functional-theory-calculated adsorption energies. Of the methods studied here, we find that the best performer is a model where a convolutional neural network is used to supply features to a Gaussian process regressor, which then makes predictions of adsorption energies along with corresponding uncertainty estimates.

cond-mat.mtrl-sci↗

arXiv2019

A Systematic Approach to Detect Hierarchical Healthcare Cost Drivers and Interpretable Change Patterns

There is strong interest among payers to identify emerging healthcare cost drivers to support early intervention. However, many challenges arise in analyzing large, high dimensional, and noisy healthcare data. In this paper, we propose a systematic approach that utilizes hierarchical and multi-resolution search strategies using enhanced statistical process control (SPC) algorithms to surface high impact cost drivers. Our approach aims to provide interpretable, detailed, and actionable insights of detected change patterns attributing to multiple demographic and clinical factors. We also proposed an algorithm to identify comparable treatment offsets at the population level and quantify the cost impact on their utilization changes.

stat.AP↗