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FABind: Fast and Accurate Protein-Ligand Binding

Neural Information Processing Systems

Modeling the interaction between proteins and ligands and accurately predicting their binding structures is a critical yet challenging task in drug discovery. Recent advancements in deep learning have shown promise in addressing this challenge, with sampling-based and regression-based methods emerging as two prominent approaches. However, these methods have notable limitations. Sampling-based methods often suffer from low efficiency due to the need for generating multiple candidate structures for selection. On the other hand, regression-based methods offer fast predictions but may experience decreased accuracy.


When Robots Have Their ChatGPT Moment, Remember These Pincers

WIRED

From sorting chicken nuggets to screwing in light bulbs, Eka's robots are eerily lifelike. But do they have real physical smarts? It starts gingerly pawing around the table, as if searching for its glasses on the nightstand. It gently positions the bulb between its two pincers. The claw goes chasing it across the table. After a few nips, the bulb is back in its grasp. In more than a decade of writing about robots, I have never seen one move so naturally.


Ethical Considerations for Responsible Data Curation

Neural Information Processing Systems

HCCV datasets constructed through nonconsensual web scraping lack crucial metadata for comprehensive fairness and robustness evaluations. Current remedies are post hoc, lack persuasive justification for adoption, or fail to provide proper contextualization for appropriate application. Our research focuses on proactive, domain-specific recommendations, covering purpose, privacy and consent, and diversity, for curating HCCV evaluation datasets, addressing privacy and bias concerns. We adopt an ante hoc reflective perspective, drawing from current practices, guidelines, dataset withdrawals, and audits, to inform our considerations and recommendations.



Private Everlasting Prediction

Neural Information Processing Systems

A private learner is trained on a sample of labeled points and generates1 a hypothesis that can be used for predicting the labels of newly sampled2 points while protecting the privacy of the training set [Kasiviswannathan3 et al., FOCS 2008]. Research uncovered that private learners may need to4 exhibit significantly higher sample complexity than non-private learners5 as is the case with, e.g., learning of one-dimensional threshold functions6 [Bun et al., FOCS 2015, Alon et al., STOC 2019].7 We explore prediction as an alternative to learning. Instead of putting8 forward a hypothesis, a predictor answers a stream of classification queries.9 Earlier work has considered a private prediction model with just a single10 classification query [Dwork and Feldman, COLT 2018]. We observe that11 when answering a stream of queries, a predictor must modify the hypothesis12 it uses over time, and, furthermore, that it must use the queries for this13 modification, hence introducing potential privacy risks with respect to the14 queries themselves.15 We introduce private everlasting prediction taking into account the privacy16 of both the training set and the (adaptively chosen) queries made to the17 predictor. We then present a generic construction of private everlasting18 predictors in the PAC model. The sample complexity of the initial training19 sample in our construction is quadratic (up to polylog factors) in the VC20 dimension of the concept class. Our construction allows prediction for21 all concept classes with finite VC dimension, and in particular threshold22 functions with constant size initial training sample, even when considered23 over infinite domains, whereas it is known that the sample complexity24 of privately learning threshold functions must grow as a function of the25 domain size and hence is impossible for infinite domains.26




TabularBench: Benchmarking Adversarial Robustness for Tabular Deep Learning in Real-world Use-cases

Neural Information Processing Systems

While adversarial robustness in computer vision is a mature research field, fewer researchers have tackled the evasion attacks against tabular deep learning, and even fewer investigated robustification mechanisms and reliable defenses. We hypothesize that this lag in the research on tabular adversarial attacks is in part due to the lack of standardized benchmarks. To fill this gap, we propose TabularBench, the first comprehensive benchmark of robustness of tabular deep learning classification models. We evaluated adversarial robustness with CAA, an ensemble of gradient and search attacks which was recently demonstrated as the most effective attack against a tabular model.


It's time to make a plan for nuclear waste

MIT Technology Review

It's time to make a plan for nuclear waste With growing interest in nuclear power, handling waste should be part of the deal. Geologist Tuomas Pere walks down a disposal tunnel inside the Posiva Onkalo nuclear waste repository on the island of Olkiluoto, Finland, Tuesday, Feb. 24, 2026. Today, nuclear energy enjoys a rare moment of support across the political spectrum in the US. Interest from tech companies that are scrambling to meet demand for massive data centers has sparked a resurgence of money and attention in the industry. That newfound interest is exactly why it's time to talk about an old problem: nuclear waste. In the US alone, nuclear reactors produce about 2,000 metric tons of high-level waste each year.